CID 99335

1,2-bis(2-cyanoethylthio)ethane

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: 574
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	151.4
[M+Na]+	223.03341	158.2
[M+NH4]+	218.07801	152.8
[M+K]+	239.00735	146.6
[M-H]-	199.03691	141.4
[M+Na-2H]-	221.01886	149.9
[M]+	200.04364	148.8
[M]-	200.04474	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe