CID 137699009

114254-42-1

Structural Information

Molecular Formula

SMILES

CC(=O)SCI

InChI

InChI=1S/C3H5IOS/c1-3(5)6-2-4/h2H2,1H3

InChIKey

JXALJIJPVNAXQK-UHFFFAOYSA-N

Compound name

S-(iodomethyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 215.91058 Da
Monoisotopic Mass: 1.4
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]+	216.91786	128.4
[M+Na]+	238.89980	129.6
[M-H]-	214.90330	122.7
[M+NH4]+	233.94440	146.8
[M+K]+	254.87374	134.9
[M+H-H2O]+	198.90784	120.5
[M+HCOO]-	260.90878	142.0
[M+CH3COO]-	274.92443	175.6
[M+Na-2H]-	236.88525	119.5
[M]+	215.91003	128.1
[M]-	215.91113	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe