CID 5371673

4-chlorocinnamonitrile

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C#N)Cl

InChI

InChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+

InChIKey

PPCNBCKABHGVMX-OWOJBTEDSA-N

Compound name

(E)-3-(4-chlorophenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 124
Patents: 163.01888 Da
Monoisotopic Mass: 2.3
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]+	164.02616	131.8
[M+Na]+	186.00810	145.9
[M+NH4]+	181.05270	138.0
[M+K]+	201.98204	134.7
[M-H]-	162.01160	127.4
[M+Na-2H]-	183.99355	137.5
[M]+	163.01833	132.1
[M]-	163.01943	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe