CID 3044816

57734-87-9

Structural Information

Molecular Formula

C₂₀H₂₂ClNO

SMILES

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

InChI

InChI=1S/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2

InChIKey

UNTIDFUYZYGXBI-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 327.13898 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]+	328.14626	175.4
[M+Na]+	350.12820	178.8
[M-H]-	326.13170	174.8
[M+NH4]+	345.17280	192.0
[M+K]+	366.10214	172.2
[M+H-H2O]+	310.13624	167.5
[M+HCOO]-	372.13718	178.0
[M+CH3COO]-	386.15283	182.6
[M+Na-2H]-	348.11365	184.7
[M]+	327.13843	175.4
[M]-	327.13953	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe