CID 3064322

Brn 0289600

Structural Information

Molecular Formula

C₂₂H₂₉NO

SMILES

CC1CCN(CC1)CCCC2=CC=C(C=C2)COC3=CC=CC=C3

InChI

InChI=1S/C22H29NO/c1-19-13-16-23(17-14-19)15-5-6-20-9-11-21(12-10-20)18-24-22-7-3-2-4-8-22/h2-4,7-12,19H,5-6,13-18H2,1H3

InChIKey

NAGRSMQUPRNEHT-UHFFFAOYSA-N

Compound name

4-methyl-1-[3-[4-(phenoxymethyl)phenyl]propyl]piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.2249 Da
Monoisotopic Mass: 5.5
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]+	324.232176	181.8
[M+Na]+	346.214118	184.8
[M-H]-	322.217624	188.1
[M+NH4]+	341.258723	193.7
[M+K]+	362.188058	179.2
[M+H-H2O]+	306.222160	170.9
[M+HCOO]-	368.223101	199.2
[M+CH3COO]-	382.238751	209.7
[M+Na-2H]-	344.199566	183.3
[M]+	323.22435142	179.0
[M]-	323.22544858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.