CID 485593

1-methylsulfanylsulfonylethane

Structural Information

Molecular Formula

C₃H₈O₂S₂

SMILES

CCS(=O)(=O)SC

InChI

InChI=1S/C3H8O2S2/c1-3-7(4,5)6-2/h3H2,1-2H3

InChIKey

IZTULVYRHDPFPA-UHFFFAOYSA-N

Compound name

1-methylsulfanylsulfonylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 139.99657 Da
Monoisotopic Mass: 0.4
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]+	141.00385	124.1
[M+Na]+	162.98579	133.1
[M-H]-	138.98929	124.9
[M+NH4]+	158.03039	146.3
[M+K]+	178.95973	130.8
[M+H-H2O]+	122.99383	119.8
[M+HCOO]-	184.99477	136.7
[M+CH3COO]-	199.01042	169.8
[M+Na-2H]-	160.97124	126.9
[M]+	139.99602	127.8
[M]-	139.99712	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe