CID 7866

Isethionic acid

Structural Information

Molecular Formula
C2H6O4S
SMILES
C(CS(=O)(=O)O)O
InChI
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKey
SUMDYPCJJOFFON-UHFFFAOYSA-N
Compound name
2-hydroxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

263
References

22226
Patents

125.99868 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.005956 120.1
[M+Na]+ 148.987898 128.6
[M-H]- 124.991404 118.3
[M+NH4]+ 144.032503 141.3
[M+K]+ 164.961838 127.2
[M+H-H2O]+ 108.995940 116.4
[M+HCOO]- 170.996881 136.4
[M+CH3COO]- 185.012531 160.3
[M+Na-2H]- 146.973346 125.3
[M]+ 125.99813142 121.9
[M]- 125.99922858 121.9
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