CID 199442

4177-35-9

Structural Information

Molecular Formula

C₂₀H₂₈N₂O

SMILES

CC1CC2CCCC(C1N3CCN(CC3)C4=CC=CC=C4)C2=O

InChI

InChI=1S/C20H28N2O/c1-15-14-16-6-5-9-18(20(16)23)19(15)22-12-10-21(11-13-22)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19H,5-6,9-14H2,1H3

InChIKey

AJHUZFACEZTFQV-UHFFFAOYSA-N

Compound name

3-methyl-2-(4-phenylpiperazin-1-yl)bicyclo[3.3.1]nonan-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.22015 Da
Monoisotopic Mass: 3.6
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]+	313.227426	179.0
[M+Na]+	335.209368	181.5
[M-H]-	311.212874	182.9
[M+NH4]+	330.253973	191.5
[M+K]+	351.183308	175.8
[M+H-H2O]+	295.217410	167.8
[M+HCOO]-	357.218351	188.0
[M+CH3COO]-	371.234001	186.2
[M+Na-2H]-	333.194816	178.8
[M]+	312.21960142	169.6
[M]-	312.22069858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.