CID 24696174

3-chloro-n-(3-cyanophenyl)propanamide

Structural Information

Molecular Formula

C₁₀H₉ClN₂O

SMILES

C1=CC(=CC(=C1)NC(=O)CCCl)C#N

InChI

InChI=1S/C10H9ClN2O/c11-5-4-10(14)13-9-3-1-2-8(6-9)7-12/h1-3,6H,4-5H2,(H,13,14)

InChIKey

AEXRBJKYOXJJEK-UHFFFAOYSA-N

Compound name

3-chloro-N-(3-cyanophenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.04034 Da
Monoisotopic Mass: 1.7
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]+	209.047616	146.4
[M+Na]+	231.029558	156.5
[M-H]-	207.033064	149.5
[M+NH4]+	226.074163	163.9
[M+K]+	247.003498	151.6
[M+H-H2O]+	191.037600	134.7
[M+HCOO]-	253.038541	163.2
[M+CH3COO]-	267.054191	198.3
[M+Na-2H]-	229.015006	151.2
[M]+	208.03979142	143.0
[M]-	208.04088858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe