| SpectraBase Spectrum ID |
7ByuroNP3f7 |
| Name |
Celecoxib |
| CAS Registry Number |
169590-42-5 |
| Classification |
Antirheumatic |
| Copyright |
Copyright © 2023-2024 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 |
| SMILES |
Cc1ccc(-c2[n](-c3ccc(cc3)S(=O)(=O)N)nc(C(F)(F)F)c2)cc1 |
| SPLASH |
splash10-001i-2239000000-5d2150b6d7f64daf40ef |
| Sample Comments |
The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database. |
| Sample Preparation Procedure |
Detected: P-I G |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_6537 |
