| SpectraBase Spectrum ID |
L2iDDbKN6M6 |
| Name |
Celecoxib |
| CAS Registry Number |
169590-42-5 |
| Collision Energy |
10 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. 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 |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
381.373 g/mol |
| Nominal Mass |
381 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
382.083 |
| SMILES |
NS(=O)(=O)C1=CC=C(N2N=C(C=C2C2=CC=C(C=C2)C)C(F)(F)F)C=C1 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_178.1 |
