CID 3527162

2-(phenylsulfanyl)butanenitrile

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CCC(C#N)SC1=CC=CC=C1

InChI

InChI=1S/C10H11NS/c1-2-9(8-11)12-10-6-4-3-5-7-10/h3-7,9H,2H2,1H3

InChIKey

KTOUGRNTKHHTJS-UHFFFAOYSA-N

Compound name

2-phenylsulfanylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 177.06122 Da
Monoisotopic Mass: 3.1
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]+	178.06850	134.8
[M+Na]+	200.05044	146.8
[M+NH4]+	195.09504	141.0
[M+K]+	216.02438	135.2
[M-H]-	176.05394	130.6
[M+Na-2H]-	198.03589	139.5
[M]+	177.06067	135.0
[M]-	177.06177	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe