CID 11451

3-hydroxybenzenesulfonate

Structural Information

Molecular Formula
C6H6O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)O
InChI
InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChIKey
ZCLXQTGLKVQKFD-UHFFFAOYSA-N
Compound name
3-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1136
Patents

173.99867 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00595 130.4
[M+Na]+ 196.98789 139.8
[M-H]- 172.99139 132.3
[M+NH4]+ 192.03249 149.9
[M+K]+ 212.96183 136.9
[M+H-H2O]+ 156.99593 125.9
[M+HCOO]- 218.99687 147.4
[M+CH3COO]- 233.01252 169.0
[M+Na-2H]- 194.97334 136.1
[M]+ 173.99812 131.9
[M]- 173.99922 131.9
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