Make a CSV file containing information about your queries.
Then upload the CSV file below and click on "Make Queries" to view the results online
and click "Download Results" to download the entire results in one
excel file.
An example of the CSV file can be found below
**Make sure the header column names are as follows**
Upload a CSV file
| ID | Name | Adduct | Structure | m/z | RT | CCS | SMI | Type | Z | Ref | CCS Type | CCS method | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CCSBASE_c67f30256990f45cae87355e2fa2d3ca | Nelivaptan | [M+Cl]- | 664.1293 | 0.89 | 235.19 | CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O | Organic acids and derivatives | -1 | 1 | TW | polyala | ||
| CCSBASE_9c6c10bc82f0f9844a7743a69e5fd0e5 | Nelivaptan | [M+FA-H]- | 674.1581 | 0.89 | 238.46 | CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O | Organic acids and derivatives | -1 | 1 | TW | polyala | ||
| CCSBASE_ba39248354eb00070aa0ace9c3e8d246 | Nelivaptan | [M-H]- | 628.1526 | 0.89 | 231.38 | CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O | Organic acids and derivatives | -1 | 1 | TW | polyala | ||
| CCSBASE_b9d05b6703d86e259309559048435bdc | Azoxystrobin | [M+H]+ | 404.1241 | 0.92 | 193.38 | COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC | Benzenoids | 1 | 1 | TW | polyala | ||
| CCSBASE_8e5a05888c21362b6be2a3412d95cf5d | Azoxystrobin | [M+Na]+ | 426.106 | 0.9 | 195.71 | COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC | Benzenoids | 1 | 1 | TW | polyala | ||
| CCSBASE_242e3faa8fd8544aa7fc02d80639fad8 | Hexachlorophene | [M-H]- | 404.8396 | 1.05 | 174.52 | C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl | Benzenoids | -1 | 1 | TW | polyala | ||
| CCSBASE_c0544955d118d236d6c085fc0bd145da | Pitavastatin calcium | [M-H]- | 420.1616 | 0.79 | 207.22 | C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F | Organoheterocyclic compounds | -1 | 1 | TW | polyala | ||
| CCSBASE_09f91fc2c70b643f356eb4e69f2f8a59 | SSR161421 | [M+H]+ | 409.1659 | 0.9 | 202.22 | COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4 | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_88e4f35d85e1574b2c972d42afa58c88 | SSR161421 | [M+H-H2O]+ | 391.1554 | 0.89 | 195.64 | COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4 | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_48879bddd2f8fec13ec39caba3aa3e09 | SSR161421 | [M+Na]+ | 431.1478 | 0.9 | 205.57 | COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4 | Organoheterocyclic compounds | 1 | 1 | TW | polyala |