CID 18747

2,6-dichloro-4-hydroxybenzonitrile

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

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

InChI

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

InChIKey

KEVQPVCRSMUYCT-UHFFFAOYSA-N

Compound name

2,6-dichloro-4-hydroxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 186.95917 Da
Monoisotopic Mass: 3.1
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]+	187.966446	133.4
[M+Na]+	209.948388	147.2
[M-H]-	185.951894	136.0
[M+NH4]+	204.992993	152.5
[M+K]+	225.922328	141.0
[M+H-H2O]+	169.956430	124.4
[M+HCOO]-	231.957371	145.3
[M+CH3COO]-	245.973021	190.5
[M+Na-2H]-	207.933836	138.6
[M]+	186.95862142	131.1
[M]-	186.95971858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe