CID 3018140

71463-50-8

Structural Information

Molecular Formula

C₉H₅Cl₂NO

SMILES

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

InChI

InChI=1S/C9H5Cl2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2

InChIKey

KCHWJFVEFMTLFE-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 212.97482 Da
Monoisotopic Mass: 2.7
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]+	213.98210	137.0
[M+Na]+	235.96404	151.0
[M+NH4]+	231.00864	142.6
[M+K]+	251.93798	140.9
[M-H]-	211.96754	132.1
[M+Na-2H]-	233.94949	141.9
[M]+	212.97427	137.4
[M]-	212.97537	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe