CID 9376

Fenaclon

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

C1=CC=C(C=C1)CCNC(=O)CCCl

InChI

InChI=1S/C11H14ClNO/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)

InChIKey

BITWVVLBVUMFHU-UHFFFAOYSA-N

Compound name

3-chloro-N-(2-phenylethyl)propanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 51
Patents: 211.07639 Da
Monoisotopic Mass: 2.0
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]+	212.083666	146.4
[M+Na]+	234.065608	153.0
[M-H]-	210.069114	149.4
[M+NH4]+	229.110213	165.6
[M+K]+	250.039548	148.8
[M+H-H2O]+	194.073650	140.8
[M+HCOO]-	256.074591	166.2
[M+CH3COO]-	270.090241	187.3
[M+Na-2H]-	232.051056	152.1
[M]+	211.07584142	148.3
[M]-	211.07693858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe