Metabolite Hydroxycelecoxib

Name

Hydroxycelecoxib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1DIW8DT7Q3

CAS number

Not Available

Weight

Average: 397.372
Monoisotopic: 397.070796634

Chemical Formula

C₁₇H₁₄F₃N₃O₃S

InChI Key

ICRSYPPLGADZKA-UHFFFAOYSA-N

InChI

InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)

IUPAC Name

4-{5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}benzene-1-sulfonamide

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0159-0219000000-75437073bbbdaf5d4daa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-eef671e94d4bb095b3b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2009000000-02d041a1d340f25050ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0009000000-d3632e6a64d0b9e49f37
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fvj-5029000000-dd7017bc8194e849edfe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udj-0039000000-96e2e6f022f2f946c229
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00or-9022000000-d4db040316ef14736113

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.0991715	predicted	DarkChem Lite v0.1.0
[M-H]-	177.6039	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.9638715	predicted	DarkChem Lite v0.1.0
[M+H]+	179.96191	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.0791715	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.15016	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties