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

19718
Patents

125.99868 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.00596 120.1
[M+Na]+ 148.98790 128.6
[M-H]- 124.99140 118.3
[M+NH4]+ 144.03250 141.3
[M+K]+ 164.96184 127.2
[M+H-H2O]+ 108.99594 116.4
[M+HCOO]- 170.99688 136.4
[M+CH3COO]- 185.01253 160.3
[M+Na-2H]- 146.97335 125.3
[M]+ 125.99813 121.9
[M]- 125.99923 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