Metabolite Etoricoxib 1'-N'-oxide

Name

Etoricoxib 1'-N'-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FP09886CY9

CAS number

Not Available

Weight

Average: 374.841
Monoisotopic: 374.049190753

Chemical Formula

C₁₈H₁₅ClN₂O₃S

InChI Key

KMLFAHIIJSUUPX-UHFFFAOYSA-N

InChI

InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3

IUPAC Name

5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-1'lambda5-[2,3'-bipyridin]-1'-one

SMILES

CC1=N(=O)C=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052b-2196000000-28d0a8eebab555612422

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.5218238	predicted	DarkChem Lite v0.1.0
[M-H]-	183.08415	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.9133238	predicted	DarkChem Lite v0.1.0
[M+H]+	185.44215	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.5234238	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.5353	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties