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Celecoxib, N-butyl-

View entire compound with spectra: 1 NMR

Celecoxib, N-butyl-
SpectraBase Compound ID 1FH4G2qaCMA
InChI InChI=1S/C21H22F3N3O2S/c1-3-4-13-25-30(28,29)18-11-9-17(10-12-18)27-19(14-20(26-27)21(22,23)24)16-7-5-15(2)6-8-16/h5-12,14,25H,3-4,13H2,1-2H3
InChIKey JYYLIJSPYRVPBD-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 B1x1KydLPTV
Name Celecoxib, N-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/c1-3-4-13-25-30(28,29)18-11-9-17(10-12-18)27-19(14-20(26-27)21(22,23)24)16-7-5-15(2)6-8-16/h5-12,14,25H,3-4,13H2,1-2H3
InChIKey JYYLIJSPYRVPBD-UHFFFAOYSA-N
Molecular Weight 437.481 g/mol
SMILES C=1(C=C(C2=CC=C(C=C2)C)N(N1)C1=CC=C(C=C1)S(NCCCC)(=O)=O)C(F)(F)F