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]+ 263.992106 145.9
[M+Na]+ 285.974048 151.9
[M-H]- 261.977554 148.3
[M+NH4]+ 281.018653 159.0
[M+K]+ 301.947988 140.9
[M+H-H2O]+ 245.982090 148.3
[M+HCOO]- 307.983031 165.2
[M+CH3COO]- 321.998681 178.9
[M+Na-2H]- 283.959496 154.8
[M]+ 262.98428142 142.2
[M]- 262.98537858 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.