CID 514858

Benzonitrile, 4-(3,4-dichlorophenoxy)-

Structural Information

Molecular Formula

C₁₃H₇Cl₂NO

SMILES

C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C13H7Cl2NO/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-7H

InChIKey

LLSPXRMMNOLEGP-UHFFFAOYSA-N

Compound name

4-(3,4-dichlorophenoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 262.99048 Da
Monoisotopic Mass: 4.6
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]+	263.99776	156.1
[M+Na]+	285.97970	169.7
[M-H]-	261.98320	161.5
[M+NH4]+	281.02430	172.6
[M+K]+	301.95364	161.4
[M+H-H2O]+	245.98774	144.6
[M+HCOO]-	307.98868	168.6
[M+CH3COO]-	322.00433	167.8
[M+Na-2H]-	283.96515	160.6
[M]+	262.98993	155.3
[M]-	262.99103	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe