CID 189003

3,4-dihydroxybenzenesulfonic acid

Structural Information

Molecular Formula
C6H6O5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)O)O
InChI
InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
InChIKey
LTPDITOEDOAWRU-UHFFFAOYSA-N
Compound name
3,4-dihydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

928
Patents

189.99359 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00087 133.4
[M+Na]+ 212.98281 142.8
[M-H]- 188.98631 134.0
[M+NH4]+ 208.02741 151.5
[M+K]+ 228.95675 139.6
[M+H-H2O]+ 172.99085 129.0
[M+HCOO]- 234.99179 148.9
[M+CH3COO]- 249.00744 170.0
[M+Na-2H]- 210.96826 138.1
[M]+ 189.99304 134.7
[M]- 189.99414 134.7
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