| SpectraBase Spectrum ID |
5YXCbOPU9Ka |
| Name |
Rofecoxib |
| CAS Registry Number |
162011-90-7 |
| Classification |
Pharmaceutical drug, antirheumatic (non steroidal) |
| Comments |
Spectrum verified by crosschecking against external libraries (one 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 |
314.061280101 u |
| Formula |
C17H14O4S |
| InChI |
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 |
| InChIKey |
RZJQGNCSTQAWON-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
314.355 g/mol |
| Nominal Mass |
314 u |
| Quality |
950 |
| Retention Index |
2921 |
| SMILES |
C1(=C(C2=CC=C(S(=O)(=O)C)C=C2)COC1=O)C1=CC=CC=C1 |
| SPLASH |
splash10-06vi-2932000000-9c33c0e03307735fcfc6 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4-(4-Methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_003859 |
