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: 1640
References: 54049
Patents: 141.97583 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.