CID 28643

6197-31-5

Structural Information

Molecular Formula

SMILES

CC(=O)SCCN

InChI

InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3

InChIKey

YBWLIIDAKFNRBL-UHFFFAOYSA-N

Compound name

S-(2-aminoethyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 128
Patents: 119.04048 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]+	120.047756	122.9
[M+Na]+	142.029698	130.1
[M-H]-	118.033204	123.1
[M+NH4]+	137.074303	145.3
[M+K]+	158.003638	129.0
[M+H-H2O]+	102.037740	118.0
[M+HCOO]-	164.038681	141.4
[M+CH3COO]-	178.054331	170.3
[M+Na-2H]-	140.015146	125.3
[M]+	119.03993142	123.5
[M]-	119.04102858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe