CID 441138

4-(hydroxymethyl)benzenesulfonic acid

Structural Information

Molecular Formula
C7H8O4S
SMILES
C1=CC(=CC=C1CO)S(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)
InChIKey
VVQVMHASNBSOOC-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

334
Patents

188.01433 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 136.7
[M+Na]+ 211.00355 147.5
[M+NH4]+ 206.04815 143.7
[M+K]+ 226.97749 141.7
[M-H]- 187.00705 136.1
[M+Na-2H]- 208.98900 141.4
[M]+ 188.01378 138.3
[M]- 188.01488 138.3
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