CID 20510487

3,5-dichlorobenzoyl cyanide

Structural Information

Molecular Formula

C₈H₃Cl₂NO

SMILES

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

InChI

InChI=1S/C8H3Cl2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3H

InChIKey

HQMFFHQHAQDOHZ-UHFFFAOYSA-N

Compound name

3,5-dichlorobenzoyl cyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 198.95917 Da
Monoisotopic Mass: 2.8
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]+	199.966446	137.3
[M+Na]+	221.948388	150.3
[M-H]-	197.951894	140.7
[M+NH4]+	216.992993	156.2
[M+K]+	237.922328	144.3
[M+H-H2O]+	181.956430	127.6
[M+HCOO]-	243.957371	149.4
[M+CH3COO]-	257.973021	194.4
[M+Na-2H]-	219.933836	141.9
[M]+	198.95862142	135.5
[M]-	198.95971858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe