CID 60528

2-(4-benzyloxybenzyl)quinuclidine hydrochloride

Structural Information

Molecular Formula

C₂₁H₂₅NO

SMILES

C1CN2CCC1CC2CC3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C21H25NO/c1-2-4-19(5-3-1)16-23-21-8-6-17(7-9-21)14-20-15-18-10-12-22(20)13-11-18/h1-9,18,20H,10-16H2

InChIKey

SQMCJQNDEWEACK-UHFFFAOYSA-N

Compound name

2-[(4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.1936 Da
Monoisotopic Mass: 4.6
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]+	308.200876	169.8
[M+Na]+	330.182818	171.7
[M-H]-	306.186324	170.3
[M+NH4]+	325.227423	186.7
[M+K]+	346.156758	166.4
[M+H-H2O]+	290.190860	159.9
[M+HCOO]-	352.191801	179.5
[M+CH3COO]-	366.207451	177.5
[M+Na-2H]-	328.168266	178.6
[M]+	307.19305142	169.6
[M]-	307.19414858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.