CID 81385

2-nitrotoluene-4-sulphonamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

216.02048 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02776 139.2
[M+Na]+ 239.00970 147.3
[M-H]- 215.01320 143.2
[M+NH4]+ 234.05430 156.8
[M+K]+ 254.98364 140.5
[M+H-H2O]+ 199.01774 137.9
[M+HCOO]- 261.01868 159.5
[M+CH3COO]- 275.03433 179.1
[M+Na-2H]- 236.99515 145.8
[M]+ 216.01993 138.5
[M]- 216.02103 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