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Etoricoxib
SpectraBase Compound ID BubvlFML9TC
InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N
Mol Weight 358.84 g/mol
Molecular Formula C18H15ClN2O2S
Exact Mass 358.054277 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DoPW6xmYpk0
Name Etoricoxib
CAS Registry Number 202409-33-4
Classification Pharmaceutical drug, non steroidal anti-inflammatory drug (NSAID)
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 358.054276603 u
Formula C18H15ClN2O2S
InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 358.843 g/mol
Nominal Mass 358 u
Quality 860
Retention Index 2712
SMILES C=1(C(C=2C=CC(S(=O)(=O)C)=CC2)=CC(=CN1)Cl)C1=CC=C(N=C1)C
SPLASH splash10-0a4i-0279000000-492a873b397a3516967a
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine 5-Chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Technique GC/MS
Wiley ID DD2024_026094