CID 598

2-mercaptoethanesulfonic acid

Structural Information

Molecular Formula
C2H6O3S2
SMILES
C(CS(=O)(=O)O)S
InChI
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKey
ZNEWHQLOPFWXOF-UHFFFAOYSA-N
Compound name
2-sulfanylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1639
References

57291
Patents

141.97583 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.98311 123.9
[M+Na]+ 164.96505 132.6
[M-H]- 140.96855 123.2
[M+NH4]+ 160.00965 145.1
[M+K]+ 180.93899 129.9
[M+H-H2O]+ 124.97309 119.7
[M+HCOO]- 186.97403 135.5
[M+CH3COO]- 200.98968 166.1
[M+Na-2H]- 162.95050 126.9
[M]+ 141.97528 126.7
[M]- 141.97638 126.7
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