CID 99335

3,3'-(ethylenedithio)dipropionitrile

Structural Information

Molecular Formula

C₈H₁₂N₂S₂

SMILES

C(CSCCSCCC#N)C#N

InChI

InChI=1S/C8H12N2S2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2

InChIKey

SJYFOHJCZZEPNC-UHFFFAOYSA-N

Compound name

3-[2-(2-cyanoethylsulfanyl)ethylsulfanyl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 639
Patents: 200.04419 Da
Monoisotopic Mass: 0.9
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]+	201.05147	154.6
[M+Na]+	223.03341	163.8
[M-H]-	199.03691	158.5
[M+NH4]+	218.07801	168.6
[M+K]+	239.00735	162.8
[M+H-H2O]+	183.04145	140.7
[M+HCOO]-	245.04239	159.8
[M+CH3COO]-	259.05804	216.1
[M+Na-2H]-	221.01886	154.4
[M]+	200.04364	150.6
[M]-	200.04474	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe