CID 4312530

96-67-3

Structural Information

Molecular Formula
C6H6N2O6S
SMILES
C1=C(C=C(C(=C1N)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)
InChIKey
DQIVFTJHYKDOMZ-UHFFFAOYSA-N
Compound name
3-amino-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

691
Patents

233.99466 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00194 139.5
[M+Na]+ 256.98388 147.3
[M-H]- 232.98738 140.9
[M+NH4]+ 252.02848 154.8
[M+K]+ 272.95782 140.0
[M+H-H2O]+ 216.99192 138.5
[M+HCOO]- 278.99286 157.4
[M+CH3COO]- 293.00851 176.6
[M+Na-2H]- 254.96933 145.9
[M]+ 233.99411 137.8
[M]- 233.99521 137.8
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