CID 514871

99902-89-3

Structural Information

Molecular Formula

C₁₃H₆Cl₃NO

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2)Cl)C#N)Cl)Cl

InChI

InChI=1S/C13H6Cl3NO/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H

InChIKey

XIJAMFINYREQMF-UHFFFAOYSA-N

Compound name

5-chloro-2-(3,4-dichlorophenoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 296.9515 Da
Monoisotopic Mass: 5.1
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]+	297.95878	161.5
[M+Na]+	319.94072	175.8
[M-H]-	295.94422	166.0
[M+NH4]+	314.98532	177.1
[M+K]+	335.91466	167.0
[M+H-H2O]+	279.94876	151.0
[M+HCOO]-	341.94970	169.1
[M+CH3COO]-	355.96535	172.4
[M+Na-2H]-	317.92617	164.4
[M]+	296.95095	161.4
[M]-	296.95205	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.