CID 139597735

Chembl4278785

Structural Information

Molecular Formula
C6H5N3O7S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])S(=O)(=O)N
InChI
InChI=1S/C6H5N3O7S/c7-17(15,16)3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H,(H2,7,15,16)
InChIKey
WTBOJVLMXJUMCK-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

0
Patents

262.98483 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.99211 145.9
[M+Na]+ 285.97405 151.9
[M-H]- 261.97755 148.3
[M+NH4]+ 281.01865 159.0
[M+K]+ 301.94799 140.9
[M+H-H2O]+ 245.98209 148.3
[M+HCOO]- 307.98303 165.2
[M+CH3COO]- 321.99868 178.9
[M+Na-2H]- 283.95950 154.8
[M]+ 262.98428 142.2
[M]- 262.98538 142.2
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

No patent data available for this compound.