CID 893

Methyl-coenzyme m

Structural Information

Molecular Formula

C₃H₈O₃S₂

SMILES

CSCCS(=O)(=O)O

InChI

InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

InChIKey

FGMRHOCVEPGURB-UHFFFAOYSA-N

Compound name

2-methylsulfanylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 180
Patents: 155.99149 Da
Monoisotopic Mass: -0.2
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]+	156.99877	132.0
[M+Na]+	178.98071	140.3
[M+NH4]+	174.02531	139.4
[M+K]+	194.95465	133.1
[M-H]-	154.98421	129.9
[M+Na-2H]-	176.96616	133.1
[M]+	155.99094	133.3
[M]-	155.99204	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe