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]+ 234.006676 143.3
[M+Na]+ 255.988618 151.3
[M-H]- 231.992124 144.3
[M+NH4]+ 251.033223 159.3
[M+K]+ 271.962558 148.9
[M+H-H2O]+ 215.996660 137.7
[M+HCOO]- 277.997601 159.5
[M+CH3COO]- 292.013251 182.5
[M+Na-2H]- 253.974066 146.6
[M]+ 232.99885142 145.0
[M]- 232.99994858 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

literature stripe

Patent stripe

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