CID 13266250

110654-66-5

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CS(=O)(=O)N
InChI
InChI=1S/C7H8N2O4S/c8-14(12,13)5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2,(H2,8,12,13)
InChIKey
AJBITZYPLDRBOE-UHFFFAOYSA-N
Compound name
(3-nitrophenyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

216.02048 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 139.7
[M+Na]+ 239.009698 147.0
[M-H]- 215.013204 143.3
[M+NH4]+ 234.054303 157.0
[M+K]+ 254.983638 140.1
[M+H-H2O]+ 199.017740 138.2
[M+HCOO]- 261.018681 160.1
[M+CH3COO]- 275.034331 177.9
[M+Na-2H]- 236.995146 146.8
[M]+ 216.01993142 138.6
[M]- 216.02102858 138.6
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