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Celecoxib, N-(2-butyl)-

View entire compound with spectra: 1 NMR

Celecoxib, N-(2-butyl)-
SpectraBase Compound ID HgqBeEcMbo2
InChI InChI=1S/C21H22F3N3O2S/c1-4-15(3)26-30(28,29)18-11-9-17(10-12-18)27-19(13-20(25-27)21(22,23)24)16-7-5-14(2)6-8-16/h5-13,15,26H,4H2,1-3H3
InChIKey OSVYTYAIVFBJET-UHFFFAOYSA-N
Mol Weight 437.48 g/mol
Molecular Formula C21H22F3N3O2S
Exact Mass 437.138483 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C8ntNsb3Uqe
Name Celecoxib, N-(2-butyl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 437.138482621 u
Formula C21H22F3N3O2S
InChI InChI=1S/C21H22F3N3O2S/c1-4-15(3)26-30(28,29)18-11-9-17(10-12-18)27-19(13-20(25-27)21(22,23)24)16-7-5-14(2)6-8-16/h5-13,15,26H,4H2,1-3H3
InChIKey OSVYTYAIVFBJET-UHFFFAOYSA-N
Molecular Weight 437.481 g/mol
SMILES CC(NS(C1=CC=C(N2N=C(C=C2C2=CC=C(C=C2)C)C(F)(F)F)C=C1)(=O)=O)CC