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: 4
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]+	178.068496	141.8
[M+Na]+	200.050438	151.4
[M-H]-	176.053944	145.7
[M+NH4]+	195.095043	160.7
[M+K]+	216.024378	148.0
[M+H-H2O]+	160.058480	129.7
[M+HCOO]-	222.059421	156.6
[M+CH3COO]-	236.075071	192.7
[M+Na-2H]-	198.035886	144.7
[M]+	177.06067142	138.6
[M]-	177.06176858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe