CID 248757

Mls002693555

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12N2O4S/c1-10-9-11(15(16)17)7-8-13(10)14-20(18,19)12-5-3-2-4-6-12/h2-9,14H,1H3
InChIKey
GBAAWNYLSCINBH-UHFFFAOYSA-N
Compound name
N-(2-methyl-4-nitrophenyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

292.0518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 160.9
[M+Na]+ 315.04102 167.5
[M-H]- 291.04452 167.9
[M+NH4]+ 310.08562 175.1
[M+K]+ 331.01496 159.2
[M+H-H2O]+ 275.04906 157.7
[M+HCOO]- 337.05000 181.4
[M+CH3COO]- 351.06565 193.9
[M+Na-2H]- 313.02647 168.3
[M]+ 292.05125 160.8
[M]- 292.05235 160.8
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