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 179.1
[M+Na]+ 376.02099 185.6
[M+NH4]+ 371.06559 188.2
[M+K]+ 391.99493 194.6
[M-H]- 352.02449 176.3
[M+Na-2H]- 374.00644 177.7
[M]+ 353.03122 181.6
[M]- 353.03232 181.6
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.