CID 245811

2,4-dichlorophenoxyacetonitrile

Structural Information

Molecular Formula

C₈H₅Cl₂NO

SMILES

C1=CC(=C(C=C1Cl)Cl)OCC#N

InChI

InChI=1S/C8H5Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2

InChIKey

QSDMPLNZSJLFRM-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenoxy)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 200.97482 Da
Monoisotopic Mass: 3.0
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]+	201.982096	136.5
[M+Na]+	223.964038	149.5
[M-H]-	199.967544	139.8
[M+NH4]+	219.008643	155.5
[M+K]+	239.937978	143.7
[M+H-H2O]+	183.972080	126.7
[M+HCOO]-	245.973021	149.4
[M+CH3COO]-	259.988671	194.5
[M+Na-2H]-	221.949486	142.4
[M]+	200.97427142	135.8
[M]-	200.97536858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe