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Celecoxib

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 13 MS (GC)

Celecoxib
SpectraBase Compound ID 9doZ2fKc5cE
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
Mol Weight 381.37 g/mol
Molecular Formula C17H14F3N3O2S
Exact Mass 381.075882 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GiOD5C2kFtP
Name Celecoxib
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved.
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
SMILES NS(c1ccc(cc1)-[n]1nc(cc1-c1ccc(cc1)C)C(F)(F)F)(=O)=O
SPLASH splash10-001i-1229000000-83f8ce4f3487b4fe2e23
Source of Spectrum Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences