| SpectraBase Spectrum ID |
ImHOxIDawj2 |
| Name |
Valdecoxib @ |
| CAS Registry Number |
181695-72-7 |
| Classification |
Analgesic |
| Copyright |
Copyright © 2023-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
314.072513490 u |
| Formula |
C16H14N2O3S |
| InChI |
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) |
| InChIKey |
LNPDTQAFDNKSHK-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
314.359 g/mol |
| SMILES |
c1c(cccc1)-c1c(c(on1)C)-c1ccc(cc1)S(=O)(=O)N |
| SPLASH |
splash10-0w4l-9721000000-b46f9b9fcd8f3ce654ed |
| 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. |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Synonyms |
Parecoxib -C3H4O |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_8199 |
