CID 64691461

4-(3-chlorobenzenesulfinyl)butanenitrile

Structural Information

Molecular Formula

C₁₀H₁₀ClNOS

SMILES

C1=CC(=CC(=C1)Cl)S(=O)CCCC#N

InChI

InChI=1S/C10H10ClNOS/c11-9-4-3-5-10(8-9)14(13)7-2-1-6-12/h3-5,8H,1-2,7H2

InChIKey

SJSCRXMZTYAICC-UHFFFAOYSA-N

Compound name

4-(3-chlorophenyl)sulfinylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.01717 Da
Monoisotopic Mass: 1.7
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]+	228.024446	150.0
[M+Na]+	250.006388	161.2
[M-H]-	226.009894	154.2
[M+NH4]+	245.050993	168.1
[M+K]+	265.980328	156.0
[M+H-H2O]+	210.014430	139.0
[M+HCOO]-	272.015371	161.2
[M+CH3COO]-	286.031021	198.0
[M+Na-2H]-	247.991836	152.0
[M]+	227.01662142	149.5
[M]-	227.01771858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.