CID 117804896

Apn-coci

Structural Information

Molecular Formula

C₁₀H₄ClNO

SMILES

C1=CC(=CC=C1C#CC#N)C(=O)Cl

InChI

InChI=1S/C10H4ClNO/c11-10(13)9-5-3-8(4-6-9)2-1-7-12/h3-6H

InChIKey

OWNJCJKKKZXTIX-UHFFFAOYSA-N

Compound name

4-(2-cyanoethynyl)benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 188.99814 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]+	190.00542	151.7
[M+Na]+	211.98736	163.3
[M-H]-	187.99086	154.7
[M+NH4]+	207.03196	165.2
[M+K]+	227.96130	157.2
[M+H-H2O]+	171.99540	138.1
[M+HCOO]-	233.99634	160.3
[M+CH3COO]-	248.01199	210.5
[M+Na-2H]-	209.97281	153.6
[M]+	188.99759	144.7
[M]-	188.99869	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe