CID 56078

90587-64-7

Structural Information

Molecular Formula

SMILES

C(CSC(=O)CCl)N

InChI

InChI=1S/C4H8ClNOS/c5-3-4(7)8-2-1-6/h1-3,6H2

InChIKey

AOYHVHHQAGFAIK-UHFFFAOYSA-N

Compound name

S-(2-aminoethyl) 2-chloroethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 153.00151 Da
Monoisotopic Mass: 0.3
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]+	154.008786	128.1
[M+Na]+	175.990728	135.9
[M-H]-	151.994234	128.3
[M+NH4]+	171.035333	150.0
[M+K]+	191.964668	132.9
[M+H-H2O]+	135.998770	124.4
[M+HCOO]-	197.999711	142.2
[M+CH3COO]-	212.015361	174.2
[M+Na-2H]-	173.976176	130.2
[M]+	153.00096142	130.4
[M]-	153.00205858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.