CID 465588

Chembl161488

Structural Information

Molecular Formula

C₂₁H₂₀ClNO₂

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC#CC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H20ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,12-16H2

InChIKey

NZKFKFDOEVJMJZ-UHFFFAOYSA-N

Compound name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-phenylbut-2-yn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 353.11826 Da
Monoisotopic Mass: 3.9
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]+	354.12554	186.8
[M+Na]+	376.10748	195.8
[M-H]-	352.11098	190.0
[M+NH4]+	371.15208	198.2
[M+K]+	392.08142	184.7
[M+H-H2O]+	336.11552	172.3
[M+HCOO]-	398.11646	193.4
[M+CH3COO]-	412.13211	193.8
[M+Na-2H]-	374.09293	186.8
[M]+	353.11771	178.7
[M]-	353.11881	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe