CID 43978

Ethanone, 1-(4-(3-chlorophenyl)-1-(3-(1-piperidinyl)propyl)-4-piperidinyl)-, dihydrochloride

Structural Information

Molecular Formula

C₂₁H₃₁ClN₂O

SMILES

CC(=O)C1(CCN(CC1)CCCN2CCCCC2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H31ClN2O/c1-18(25)21(19-7-5-8-20(22)17-19)9-15-24(16-10-21)14-6-13-23-11-3-2-4-12-23/h5,7-8,17H,2-4,6,9-16H2,1H3

InChIKey

ZVUIEXVTQRVIRG-UHFFFAOYSA-N

Compound name

1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.2125 Da
Monoisotopic Mass: 3.8
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]+	363.219776	190.8
[M+Na]+	385.201718	192.9
[M-H]-	361.205224	194.9
[M+NH4]+	380.246323	202.3
[M+K]+	401.175658	186.7
[M+H-H2O]+	345.209760	179.9
[M+HCOO]-	407.210701	197.5
[M+CH3COO]-	421.226351	213.7
[M+Na-2H]-	383.187166	189.2
[M]+	362.21195142	185.2
[M]-	362.21304858	185.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.