CID 3562834

Potassium 4-amino-3,5-dinitrobenzenesulfonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

262.98483 Da
Monoisotopic Mass

0.2
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

patents stripe