CID 690673

N-(4-chlorobenzyl)-2-cyanoacetamide

Structural Information

Molecular Formula

C₁₀H₉ClN₂O

SMILES

C1=CC(=CC=C1CNC(=O)CC#N)Cl

InChI

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

InChIKey

UKKHUKFEKBKULS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-cyanoacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 27
Patents: 208.04034 Da
Monoisotopic Mass: 1.6
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]+	209.04762	144.3
[M+Na]+	231.02956	156.2
[M+NH4]+	226.07416	149.2
[M+K]+	247.00350	146.3
[M-H]-	207.03306	139.4
[M+Na-2H]-	229.01501	148.4
[M]+	208.03979	143.9
[M]-	208.04089	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe