CID 12715401

78302-27-9

Structural Information

Molecular Formula

C₉H₇Cl₂NO

SMILES

CC(C#N)OC1=C(C=CC=C1Cl)Cl

InChI

InChI=1S/C9H7Cl2NO/c1-6(5-12)13-9-7(10)3-2-4-8(9)11/h2-4,6H,1H3

InChIKey

IDAFCZRTKFHCGS-UHFFFAOYSA-N

Compound name

2-(2,6-dichlorophenoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 214.99046 Da
Monoisotopic Mass: 3.3
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]+	215.99774	141.0
[M+Na]+	237.97968	153.5
[M-H]-	213.98318	144.3
[M+NH4]+	233.02428	159.5
[M+K]+	253.95362	147.8
[M+H-H2O]+	197.98772	131.2
[M+HCOO]-	259.98866	152.8
[M+CH3COO]-	274.00431	197.8
[M+Na-2H]-	235.96513	145.3
[M]+	214.98991	140.2
[M]-	214.99101	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe