CID 206101

42841-31-6

Structural Information

Molecular Formula

C₆H₈N₂S₂

SMILES

C(CSSCCC#N)C#N

InChI

InChI=1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2

InChIKey

HHEYGEJOMQFDFN-UHFFFAOYSA-N

Compound name

3-(2-cyanoethyldisulfanyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 121
Patents: 172.0129 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]+	173.02018	146.3
[M+Na]+	195.00212	153.3
[M+NH4]+	190.04672	147.9
[M+K]+	210.97606	142.0
[M-H]-	171.00562	136.3
[M+Na-2H]-	192.98757	145.0
[M]+	172.01235	143.7
[M]-	172.01345	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe