CID 119386

155450-07-0

Structural Information

Molecular Formula

C₃H₈O₅S₃

SMILES

CSS(=O)(=O)CCS(=O)(=O)O

InChI

InChI=1S/C3H8O5S3/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3,(H,4,5,6)

InChIKey

ZMOPAJVWPIEFKK-UHFFFAOYSA-N

Compound name

2-methylsulfanylsulfonylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 86
References: 81
Patents: 219.95338 Da
Monoisotopic Mass: -1.1
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]+	220.96066	145.3
[M+Na]+	242.94260	152.7
[M-H]-	218.94610	143.1
[M+NH4]+	237.98720	162.2
[M+K]+	258.91654	147.3
[M+H-H2O]+	202.95064	140.1
[M+HCOO]-	264.95158	149.7
[M+CH3COO]-	278.96723	178.0
[M+Na-2H]-	240.92805	147.8
[M]+	219.95283	148.0
[M]-	219.95393	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.