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Valdecoxib
SpectraBase Compound ID 5jEcevgbY1H
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
Mol Weight 314.36 g/mol
Molecular Formula C16H14N2O3S
Exact Mass 314.072513 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID LpUoHQ3ZEZs
Name Valdecoxib
Source of Sample Cayman Chemical Company
Catalog Number 10006120
Lot Number 121254-156843
Accessory DurasamplIR II
Apodization Function Norton-Beer, medium
CAS Registry Number 181695-72-7
Copyright Copyright © 2019-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H14N2O3S
IUPAC Name 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
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
Instrument Name Bio-Rad FTS
SMILES NS(c1ccc(cc1)-c1c(onc1-c1ccccc1)C)(=O)=O
Source of Spectrum Forensic Spectral Research
Synonyms Bextra
Technique ATR-Neat