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_5e05064b6851c53668bf3fdfd05c2ed9 | Toremifene citrate | [M+H]+ | 406.1932 | 0.82 | 202.44 | CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3 | Phenylpropanoids and polyketides | 1 | 1 | TW | polyala | ||
| CCSBASE_f854f437b7404995b3ae8455df124c22 | Triphenylphosphine oxide | [M+H]+ | 279.0933 | 0.84 | 162.31 | C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 | Benzenoids | 1 | 1 | TW | polyala | ||
| CCSBASE_8b53991e384437337e98c2e65d170a7b | Triphenylphosphine oxide | [M+Na]+ | 301.0753 | 0.86 | 180.29 | C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 | Benzenoids | 1 | 1 | TW | polyala | ||
| CCSBASE_6c4042e89870780c6adb72385fe569c3 | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate | [M-H]- | 285.2071 | 0.91 | 169.61 | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C | Organic acids and derivatives | -1 | 1 | TW | polyala | ||
| CCSBASE_ee4eb5478a548f4f3adcea6931264b5f | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate | [M-H-H2O]- | 267.196 | 0.91 | 168.89 | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C | Organic acids and derivatives | -1 | 1 | TW | polyala | ||
| CCSBASE_ec46f0c55a98fbac77fdf33f2a7e6452 | 6-Phenyl-1,3,5-triazine-2,4-diamine | [M+H]+ | 188.0931 | 0.71 | 139.62 | C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_04edf2de1672f62a5dfe50fcb4d7c0e8 | Flubendiamide | [M+Cl]- | 716.9927 | 0.89 | 228.23 | CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C | Benzenoids | -1 | 1 | TW | polyala | ||
| CCSBASE_d8cd51963353537bacfc4da88153a1e5 | Flubendiamide | [M-H]- | 681.016 | 0.88 | 223.04 | CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C | Benzenoids | -1 | 1 | TW | polyala | ||
| CCSBASE_dab22efab66a5d75a97948d5d40937c9 | Pantoprazole sodium | [M+H]+ | 384.0824 | 0.76 | 182.37 | COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_6c97cdeff111d0d1e4b4e22ad093b732 | Pantoprazole sodium | [M+H-H2O]+ | 366.0719 | 0.74 | 177.22 | COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC | Organoheterocyclic compounds | 1 | 1 | TW | polyala |