CID 8151

3,3'-thiodipropionitrile

Structural Information

Molecular Formula

SMILES

C(CSCCC#N)C#N

InChI

InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2

InChIKey

NDVLTZFQVDXFAN-UHFFFAOYSA-N

Compound name

3-(2-cyanoethylsulfanyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1228
Patents: 140.04082 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]+	141.04810	149.6
[M+Na]+	163.03004	157.1
[M+NH4]+	158.07464	151.0
[M+K]+	179.00398	146.2
[M-H]-	139.03354	139.2
[M+Na-2H]-	161.01549	148.4
[M]+	140.04027	146.7
[M]-	140.04137	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe