CID 74685

Chloroxynil

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=C(C=C(C(=C1Cl)O)Cl)C#N

InChI

InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

InChIKey

YRSSHOVRSMQULE-UHFFFAOYSA-N

Compound name

3,5-dichloro-4-hydroxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 5708
Patents: 186.95917 Da
Monoisotopic Mass: 2.8
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]+	187.96645	133.4
[M+Na]+	209.94839	147.2
[M-H]-	185.95189	136.0
[M+NH4]+	204.99299	152.5
[M+K]+	225.92233	141.0
[M+H-H2O]+	169.95643	124.4
[M+HCOO]-	231.95737	145.3
[M+CH3COO]-	245.97302	190.5
[M+Na-2H]-	207.93384	138.6
[M]+	186.95862	131.1
[M]-	186.95972	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.