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

1791
References

36757
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

literature stripe

Patent stripe

patents stripe