CID 3046533

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

Structural Information

Molecular Formula

C₂₄H₃₇ClN₂O

SMILES

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

InChI

InChI=1S/C24H37ClN2O/c1-2-3-11-23(28)24(21-9-7-10-22(25)20-21)12-18-27(19-13-24)17-8-16-26-14-5-4-6-15-26/h7,9-10,20H,2-6,8,11-19H2,1H3

InChIKey

SUSISYJIFHVMBA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 404.25943 Da
Monoisotopic Mass: 4.1
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]+	405.266706	203.6
[M+Na]+	427.248648	204.2
[M-H]-	403.252154	207.0
[M+NH4]+	422.293253	213.2
[M+K]+	443.222588	197.4
[M+H-H2O]+	387.256690	192.0
[M+HCOO]-	449.257631	209.2
[M+CH3COO]-	463.273281	222.4
[M+Na-2H]-	425.234096	200.3
[M]+	404.25888142	198.9
[M]-	404.25997858	198.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.