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
1
Annotation Hits

0
References

0
Patents

330.0674 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.4
[M+Na]+ 353.05662 187.5
[M+NH4]+ 348.10122 180.8
[M+K]+ 369.03056 182.6
[M-H]- 329.06012 179.7
[M+Na-2H]- 351.04207 181.8
[M]+ 330.06685 178.2
[M]- 330.06795 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.