CID 142810

4-phenylquinuclidine

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

C1CN2CCC1(CC2)C3=CC=CC=C3

InChI

InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2

InChIKey

CSKNWIPXDBBWRW-UHFFFAOYSA-N

Compound name

4-phenyl-1-azabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 187.1361 Da
Monoisotopic Mass: 2.5
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]+	188.14338	140.4
[M+Na]+	210.12532	144.5
[M-H]-	186.12882	138.8
[M+NH4]+	205.16992	164.6
[M+K]+	226.09926	140.7
[M+H-H2O]+	170.13336	132.7
[M+HCOO]-	232.13430	151.6
[M+CH3COO]-	246.14995	150.7
[M+Na-2H]-	208.11077	153.2
[M]+	187.13555	138.7
[M]-	187.13665	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe