CID 4495

Nimesulide

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
InChI
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKey
HYWYRSMBCFDLJT-UHFFFAOYSA-N
Compound name
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1792
References

35910
Patents

308.0467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05398 164.1
[M+Na]+ 331.03592 170.4
[M-H]- 307.03942 171.1
[M+NH4]+ 326.08052 177.6
[M+K]+ 347.00986 162.7
[M+H-H2O]+ 291.04396 160.6
[M+HCOO]- 353.04490 184.8
[M+CH3COO]- 367.06055 196.0
[M+Na-2H]- 329.02137 171.9
[M]+ 308.04615 165.3
[M]- 308.04725 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.