CID 175672

5-asa sulfate sodium salt

Structural Information

Molecular Formula
C7H7NO6S
SMILES
C1=CC(=C(C=C1N)C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C7H7NO6S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKey
PXGWDTRSOBLZEH-UHFFFAOYSA-N
Compound name
5-amino-2-sulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 151.3
[M-H]- 231.99212 144.3
[M+NH4]+ 251.03322 159.3
[M+K]+ 271.96256 148.9
[M+H-H2O]+ 215.99666 137.7
[M+HCOO]- 277.99760 159.5
[M+CH3COO]- 292.01325 182.5
[M+Na-2H]- 253.97407 146.6
[M]+ 232.99885 145.0
[M]- 232.99995 145.0
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.