CID 199011

Brn 1482507

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC1CN(CCC1=O)CCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C16H23NO3/c1-12-11-17(9-7-14(12)18)8-6-13-4-5-15(19-2)16(10-13)20-3/h4-5,10,12H,6-9,11H2,1-3H3

InChIKey

NOHZWMDXAWRJTG-UHFFFAOYSA-N

Compound name

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 2.2
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]+	278.175076	165.4
[M+Na]+	300.157018	171.9
[M-H]-	276.160524	170.3
[M+NH4]+	295.201623	180.5
[M+K]+	316.130958	169.2
[M+H-H2O]+	260.165060	157.1
[M+HCOO]-	322.166001	184.3
[M+CH3COO]-	336.181651	201.7
[M+Na-2H]-	298.142466	166.7
[M]+	277.16725142	166.6
[M]-	277.16834858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.