CID 60521

2-(4-benzyloxybenzyl)-3-oxoquinuclidine

Structural Information

Molecular Formula

C₂₁H₂₃NO₂

SMILES

C1CN2CCC1C(=O)C2CC3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C21H23NO2/c23-21-18-10-12-22(13-11-18)20(21)14-16-6-8-19(9-7-16)24-15-17-4-2-1-3-5-17/h1-9,18,20H,10-15H2

InChIKey

SODNHZYMOYNEKW-UHFFFAOYSA-N

Compound name

2-[(4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.17288 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]+	322.180156	172.9
[M+Na]+	344.162098	175.8
[M-H]-	320.165604	173.7
[M+NH4]+	339.206703	189.4
[M+K]+	360.136038	170.7
[M+H-H2O]+	304.170140	163.1
[M+HCOO]-	366.171081	182.8
[M+CH3COO]-	380.186731	180.8
[M+Na-2H]-	342.147546	181.2
[M]+	321.17233142	173.8
[M]-	321.17342858	173.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.