CID 22574

5-amino-3-sulfosalicylic acid

Structural Information

Molecular Formula
C7H7NO6S
SMILES
C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)N
InChI
InChI=1S/C7H7NO6S/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14/h1-2,9H,8H2,(H,10,11)(H,12,13,14)
InChIKey
MLPWLRUWQJVULT-UHFFFAOYSA-N
Compound name
5-amino-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

250
Patents

232.9994 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.00668 143.3
[M+Na]+ 255.98862 151.6
[M-H]- 231.99212 143.2
[M+NH4]+ 251.03322 158.8
[M+K]+ 271.96256 148.4
[M+H-H2O]+ 215.99666 138.1
[M+HCOO]- 277.99760 157.9
[M+CH3COO]- 292.01325 181.7
[M+Na-2H]- 253.97407 145.4
[M]+ 232.99885 143.5
[M]- 232.99995 143.5
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