Metabolite Carboxycelecoxib

Name

Carboxycelecoxib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EQJ1364UKF

CAS number

Not Available

Weight

Average: 411.355
Monoisotopic: 411.050061192

Chemical Formula

C₁₇H₁₂F₃N₃O₄S

InChI Key

WTHNOVFEXONZMI-UHFFFAOYSA-N

InChI

InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)

IUPAC Name

4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)C(O)=O)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00ke-0309000000-5c9efd3105d5eb76a27b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009300000-f53e05457aeaadca4ee5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0009600000-08fbef321b75eeb06b8d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-5787f5094b6f7a5a9b14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0009600000-7478e5b28b85b684ae3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0029000000-6ec4ec9580ebe6b8250e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-5029000000-1230455a0eb02e80a3b7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	201.639489	predicted	DarkChem Lite v0.1.0
[M-H]-	179.91783	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.223689	predicted	DarkChem Lite v0.1.0
[M+H]+	182.27583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.482889	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.45265	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties