CID 85825034

Nimesulide impurity a

Structural Information

Molecular Formula
C13H11N3O7S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1OC2=CC=CC=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O7S/c1-24(21,22)14-13-11(16(19)20)7-9(15(17)18)8-12(13)23-10-5-3-2-4-6-10/h2-8,14H,1H3
InChIKey
REBQHYRUDRMDOA-UHFFFAOYSA-N
Compound name
N-(2,4-dinitro-6-phenoxyphenyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.03177 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03905 173.8
[M+Na]+ 376.02099 177.7
[M-H]- 352.02449 180.3
[M+NH4]+ 371.06559 183.5
[M+K]+ 391.99493 166.4
[M+H-H2O]+ 336.02903 173.7
[M+HCOO]- 398.02997 194.1
[M+CH3COO]- 412.04562 199.0
[M+Na-2H]- 374.00644 183.3
[M]+ 353.03122 172.6
[M]- 353.03232 172.6
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.