| SpectraBase Spectrum ID |
JHlThWBU0rg |
| Name |
Celecoxib |
| CAS Registry Number |
169590-42-5 |
| Classification |
Pharmaceutical drug, analgesic, antirheumatic |
| Comments |
Spectrum verified by crosschecking against external libraries (three reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
381.075882364 u |
| Formula |
C17H14F3N3O2S |
| InChI |
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) |
| InChIKey |
RZEKVGVHFLEQIL-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
381.373 g/mol |
| Nominal Mass |
381 u |
| Quality |
937 |
| Retention Index |
2950 |
| SMILES |
NS(C1=CC=C(N2C(C3=CC=C(C=C3)C)=CC(=N2)C(F)(F)F)C=C1)(=O)=O |
| SPLASH |
splash10-001i-1339000000-409efce00aede61b25ed |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000488 |
