CID 2758064

69316-09-2

Structural Information

Molecular Formula

C₉H₅Cl₂NO

SMILES

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

InChI

InChI=1S/C9H5Cl2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2

InChIKey

HRKMSEMFAARJCZ-UHFFFAOYSA-N

Compound name

3-(3,5-dichlorophenyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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	141.3
[M+Na]+	235.96404	154.0
[M-H]-	211.96754	144.6
[M+NH4]+	231.00864	159.7
[M+K]+	251.93798	147.8
[M+H-H2O]+	195.97208	131.5
[M+HCOO]-	257.97302	153.2
[M+CH3COO]-	271.98867	197.1
[M+Na-2H]-	233.94949	145.5
[M]+	212.97427	139.8
[M]-	212.97537	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe