CID 175582

Albothyl

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

43
References

306
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 134.9
[M+Na]+ 211.00355 143.8
[M-H]- 187.00705 136.6
[M+NH4]+ 206.04815 153.8
[M+K]+ 226.97749 140.7
[M+H-H2O]+ 171.01159 130.2
[M+HCOO]- 233.01253 151.5
[M+CH3COO]- 247.02818 172.0
[M+Na-2H]- 208.98900 140.1
[M]+ 188.01378 136.7
[M]- 188.01488 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe