CID 3044818

Carbinol, (3-quinuclidyl) cyclohexyl phenyl, hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₉NO

SMILES

C1CCC(CC1)C(C2CN3CCC2CC3)(C4=CC=CC=C4)O

InChI

InChI=1S/C20H29NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2

InChIKey

MFPSKBJNXMJRJP-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl-cyclohexyl-phenylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.2249 Da
Monoisotopic Mass: 4.1
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]+	300.232176	169.0
[M+Na]+	322.214118	167.6
[M-H]-	298.217624	166.9
[M+NH4]+	317.258723	185.2
[M+K]+	338.188058	162.6
[M+H-H2O]+	282.222160	160.4
[M+HCOO]-	344.223101	171.8
[M+CH3COO]-	358.238751	174.7
[M+Na-2H]-	320.199566	176.6
[M]+	299.22435142	162.0
[M]-	299.22544858	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe