CID 3060656

78219-41-7

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

C1CCN(C(C1)CC2=CC=CC=C2)CCCOC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H27NO2/c24-22(20-12-5-2-6-13-20)25-17-9-16-23-15-8-7-14-21(23)18-19-10-3-1-4-11-19/h1-6,10-13,21H,7-9,14-18H2

InChIKey

RHYZFVFHHPEXGS-UHFFFAOYSA-N

Compound name

3-(2-benzylpiperidin-1-yl)propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.2042 Da
Monoisotopic Mass: 5.0
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]+	338.211476	184.2
[M+Na]+	360.193418	186.1
[M-H]-	336.196924	190.2
[M+NH4]+	355.238023	195.0
[M+K]+	376.167358	181.1
[M+H-H2O]+	320.201460	173.2
[M+HCOO]-	382.202401	200.9
[M+CH3COO]-	396.218051	210.0
[M+Na-2H]-	358.178866	185.3
[M]+	337.20365142	181.0
[M]-	337.20474858	181.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.