CID 14550235

Schembl9350997

Structural Information

Molecular Formula
C7H6O6S
SMILES
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C7H6O6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChIKey
SGCFEHFRPLRRQU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

217.98851 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.995786 139.3
[M+Na]+ 240.977728 148.0
[M-H]- 216.981234 139.8
[M+NH4]+ 236.022333 156.0
[M+K]+ 256.951668 145.1
[M+H-H2O]+ 200.985770 134.6
[M+HCOO]- 262.986711 153.8
[M+CH3COO]- 277.002361 175.4
[M+Na-2H]- 238.963176 142.7
[M]+ 217.98796142 141.2
[M]- 217.98905858 141.2
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