CID 71431938

3-methyl-2-nitrobenzene-1-sulfonamide

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
CC1=C(C(=CC=C1)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4S/c1-5-3-2-4-6(14(8,12)13)7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
InChIKey
YVDJGABOVHJDAV-UHFFFAOYSA-N
Compound name
3-methyl-2-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

216.02048 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 139.2
[M+Na]+ 239.009698 147.3
[M-H]- 215.013204 143.2
[M+NH4]+ 234.054303 156.8
[M+K]+ 254.983638 140.5
[M+H-H2O]+ 199.017740 137.9
[M+HCOO]- 261.018681 159.5
[M+CH3COO]- 275.034331 179.1
[M+Na-2H]- 236.995146 145.8
[M]+ 216.01993142 138.5
[M]- 216.02102858 138.5
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

patents stripe