CID 525462

31331-53-0

Structural Information

Molecular Formula

C₃H₈S₂

SMILES

CC(S)SC

InChI

InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3

InChIKey

GHIADNFHCKUPJL-UHFFFAOYSA-N

Compound name

1-methylsulfanylethanethiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 267
Patents: 108.006744 Da
Monoisotopic Mass: 1.7
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]+	109.014020	115.8
[M+Na]+	130.995962	123.9
[M-H]-	106.999468	116.7
[M+NH4]+	126.040567	139.4
[M+K]+	146.969902	122.4
[M+H-H2O]+	91.004004	111.4
[M+HCOO]-	153.004945	127.8
[M+CH3COO]-	167.020595	168.4
[M+Na-2H]-	128.981410	116.9
[M]+	108.00619542	118.0
[M]-	108.00729258	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe