CID 76185

2,6-dichlorobenzonitrile oxide

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=CC(=C(C(=C1)Cl)C#[N+][O-])Cl

InChI

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

InChIKey

XACGZMBUDCYGPB-UHFFFAOYSA-N

Compound name

2,6-dichlorobenzonitrile oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 67
Patents: 186.95917 Da
Monoisotopic Mass: 2.2
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	139.5
[M+Na]+	209.948388	151.8
[M-H]-	185.951894	141.1
[M+NH4]+	204.992993	157.8
[M+K]+	225.922328	141.9
[M+H-H2O]+	169.956430	134.5
[M+HCOO]-	231.957371	151.5
[M+CH3COO]-	245.973021	182.8
[M+Na-2H]-	207.933836	145.9
[M]+	186.95862142	135.2
[M]-	186.95971858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.