CID 12630810

75473-09-5

Structural Information

Molecular Formula

C₉H₅Cl₂NO

SMILES

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

InChI

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

InChIKey

IIIBLZWDWAXKNN-UHFFFAOYSA-N

Compound name

3-(2,3-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]+	213.982096	141.3
[M+Na]+	235.964038	154.0
[M-H]-	211.967544	144.6
[M+NH4]+	231.008643	159.7
[M+K]+	251.937978	147.8
[M+H-H2O]+	195.972080	131.5
[M+HCOO]-	257.973021	153.2
[M+CH3COO]-	271.988671	197.1
[M+Na-2H]-	233.949486	145.5
[M]+	212.97427142	139.8
[M]-	212.97536858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe