CID 113806

Ro 2-3202/2

Structural Information

Molecular Formula

C₂₁H₂₃NO₂

SMILES

C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

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

InChIKey

SMIIKXYLRQKKBI-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.17288 Da
Monoisotopic Mass: 4.0
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]+	322.18016	171.6
[M+Na]+	344.16210	172.0
[M-H]-	320.16560	171.7
[M+NH4]+	339.20670	187.3
[M+K]+	360.13604	167.9
[M+H-H2O]+	304.17014	162.0
[M+HCOO]-	366.17108	179.6
[M+CH3COO]-	380.18673	178.6
[M+Na-2H]-	342.14755	179.2
[M]+	321.17233	170.5
[M]-	321.17343	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe