CID 7322

2-hydroxy-5-sulfobenzoic acid

Structural Information

Molecular Formula
C7H6O6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
InChIKey
YCPXWRQRBFJBPZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

296
References

21433
Patents

217.98851 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99579 139.3
[M+Na]+ 240.97773 148.0
[M-H]- 216.98123 139.8
[M+NH4]+ 236.02233 156.0
[M+K]+ 256.95167 145.1
[M+H-H2O]+ 200.98577 134.6
[M+HCOO]- 262.98671 153.8
[M+CH3COO]- 277.00236 175.4
[M+Na-2H]- 238.96318 142.7
[M]+ 217.98796 141.2
[M]- 217.98906 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