CID 15882125

4-(1,2-dihydroxyethyl)benzenesulfonate

Structural Information

Molecular Formula
C8H10O5S
SMILES
C1=CC(=CC=C1C(CO)O)S(=O)(=O)O
InChI
InChI=1S/C8H10O5S/c9-5-8(10)6-1-3-7(4-2-6)14(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)
InChIKey
QHTQLICJVRBYSD-UHFFFAOYSA-N
Compound name
4-(1,2-dihydroxyethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.02489 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.032166 142.6
[M+Na]+ 241.014108 150.0
[M-H]- 217.017614 142.6
[M+NH4]+ 236.058713 159.3
[M+K]+ 256.988048 146.9
[M+H-H2O]+ 201.022150 137.7
[M+HCOO]- 263.023091 156.5
[M+CH3COO]- 277.038741 175.7
[M+Na-2H]- 238.999556 145.9
[M]+ 218.02434142 143.7
[M]- 218.02543858 143.7
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

No patent data available for this compound.