CID 49770723

1-(2-acetylpyrrolidin-1-yl)-2-methyl-3-phenyl-propan-1-one

Structural Information

Molecular Formula

C₁₆H₂₁NO₂

SMILES

CC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)C

InChI

InChI=1S/C16H21NO2/c1-12(11-14-7-4-3-5-8-14)16(19)17-10-6-9-15(17)13(2)18/h3-5,7-8,12,15H,6,9-11H2,1-2H3

InChIKey

VEEQHIAVHYKVDR-UHFFFAOYSA-N

Compound name

1-(2-acetylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 259.15723 Da
Monoisotopic Mass: 2.5
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]+	260.164506	163.1
[M+Na]+	282.146448	167.3
[M-H]-	258.149954	167.7
[M+NH4]+	277.191053	179.8
[M+K]+	298.120388	164.9
[M+H-H2O]+	242.154490	155.4
[M+HCOO]-	304.155431	181.3
[M+CH3COO]-	318.171081	196.6
[M+Na-2H]-	280.131896	161.3
[M]+	259.15668142	161.2
[M]-	259.15777858	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.