CID 211566

23353-12-0

Structural Information

Molecular Formula

C₄H₁₁NS₂

SMILES

C(CS)NCCS

InChI

InChI=1S/C4H11NS2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChIKey

PHTJBUCAVSBDHM-UHFFFAOYSA-N

Compound name

2-(2-sulfanylethylamino)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 165
Patents: 137.0333 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]+	138.04058	123.7
[M+Na]+	160.02252	130.7
[M-H]-	136.02602	123.9
[M+NH4]+	155.06712	145.7
[M+K]+	175.99646	128.1
[M+H-H2O]+	120.03056	118.4
[M+HCOO]-	182.03150	137.3
[M+CH3COO]-	196.04715	175.0
[M+Na-2H]-	158.00797	125.7
[M]+	137.03275	125.9
[M]-	137.03385	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe