CID 72710738

Valdecoxib metabolite m9

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₄S

SMILES

CC1=C(C(=NO1)C2=CC(=CC=C2)O)C3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)

InChIKey

IAVWHASLRCBDDK-UHFFFAOYSA-N

Compound name

4-[3-(3-hydroxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 330.0674 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.074676	174.5
[M+Na]+	353.056618	184.8
[M-H]-	329.060124	183.6
[M+NH4]+	348.101223	187.1
[M+K]+	369.030558	180.4
[M+H-H2O]+	313.064660	167.3
[M+HCOO]-	375.065601	191.9
[M+CH3COO]-	389.081251	204.5
[M+Na-2H]-	351.042066	176.8
[M]+	330.06685142	177.8
[M]-	330.06794858	177.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.