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

291
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.