CID 3060695

1-phenethyl-4-piperidyl benzoate hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₃NO₂

SMILES

C1CN(CCC1OC(=O)C2=CC=CC=C2)CCC3=CC=CC=C3

InChI

InChI=1S/C20H23NO2/c22-20(18-9-5-2-6-10-18)23-19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19H,11-16H2

InChIKey

VBFZQBXELATHDG-UHFFFAOYSA-N

Compound name

[1-(2-phenylethyl)piperidin-4-yl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.17288 Da
Monoisotopic Mass: 4.3
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]+	310.180156	175.2
[M+Na]+	332.162098	178.1
[M-H]-	308.165604	181.8
[M+NH4]+	327.206703	187.2
[M+K]+	348.136038	173.6
[M+H-H2O]+	292.170140	164.7
[M+HCOO]-	354.171081	192.7
[M+CH3COO]-	368.186731	204.1
[M+Na-2H]-	330.147546	177.5
[M]+	309.17233142	171.4
[M]-	309.17342858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.