CID 1129608

158890-32-5

Structural Information

Molecular Formula

C₁₄H₁₈ClNO

SMILES

C1CN(CCC1CC2=CC=CC=C2)C(=O)CCl

InChI

InChI=1S/C14H18ClNO/c15-11-14(17)16-8-6-13(7-9-16)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2

InChIKey

NESGURPSHDOKFU-UHFFFAOYSA-N

Compound name

1-(4-benzylpiperidin-1-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 251.1077 Da
Monoisotopic Mass: 3.0
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]+	252.11498	157.6
[M+Na]+	274.09692	162.8
[M-H]-	250.10042	161.5
[M+NH4]+	269.14152	173.7
[M+K]+	290.07086	158.0
[M+H-H2O]+	234.10496	149.9
[M+HCOO]-	296.10590	171.1
[M+CH3COO]-	310.12155	191.9
[M+Na-2H]-	272.08237	160.2
[M]+	251.10715	155.3
[M]-	251.10825	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe