CID 3060332

1-(4-butoxy-2-butynyl)-4-phenyl-4-piperidinol propionate hydrochloride

Structural Information

Molecular Formula

C₂₂H₃₁NO₃

SMILES

CCCCOCC#CCN1CCC(CC1)(C2=CC=CC=C2)OC(=O)CC

InChI

InChI=1S/C22H31NO3/c1-3-5-18-25-19-10-9-15-23-16-13-22(14-17-23,26-21(24)4-2)20-11-7-6-8-12-20/h6-8,11-12H,3-5,13-19H2,1-2H3

InChIKey

CCFPMDRIDXFGBX-UHFFFAOYSA-N

Compound name

[1-(4-butoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.2304 Da
Monoisotopic Mass: 3.6
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]+	358.237676	186.8
[M+Na]+	380.219618	192.4
[M-H]-	356.223124	188.0
[M+NH4]+	375.264223	198.1
[M+K]+	396.193558	185.6
[M+H-H2O]+	340.227660	171.9
[M+HCOO]-	402.228601	197.7
[M+CH3COO]-	416.244251	217.4
[M+Na-2H]-	378.205066	186.4
[M]+	357.22985142	182.0
[M]-	357.23094858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.