CID 130995

4'-hydroxy nimesulide

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)O
InChI
InChI=1S/C13H12N2O6S/c1-22(19,20)14-12-7-2-9(15(17)18)8-13(12)21-11-5-3-10(16)4-6-11/h2-8,14,16H,1H3
InChIKey
XYHFQSKAUPPPBY-UHFFFAOYSA-N
Compound name
N-[2-(4-hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

67
Patents

324.0416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04888 165.2
[M+Na]+ 347.03082 177.0
[M+NH4]+ 342.07542 170.9
[M+K]+ 363.00476 173.7
[M-H]- 323.03432 168.5
[M+Na-2H]- 345.01627 171.8
[M]+ 324.04105 167.9
[M]- 324.04215 167.9
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

patents stripe