CID 3059716

1,3-cyclohexanedione, 5-phenyl-2-(phenylacetyl)-

Structural Information

Molecular Formula

C₂₀H₁₈O₃

SMILES

C1C(CC(=O)C(C1=O)C(=O)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C20H18O3/c21-17(11-14-7-3-1-4-8-14)20-18(22)12-16(13-19(20)23)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2

InChIKey

KYDUFZZSUUSMLF-UHFFFAOYSA-N

Compound name

5-phenyl-2-(2-phenylacetyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 306.12558 Da
Monoisotopic Mass: 2.9
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]+	307.132856	170.9
[M+Na]+	329.114798	176.2
[M-H]-	305.118304	179.9
[M+NH4]+	324.159403	184.8
[M+K]+	345.088738	171.5
[M+H-H2O]+	289.122840	161.9
[M+HCOO]-	351.123781	190.4
[M+CH3COO]-	365.139431	205.2
[M+Na-2H]-	327.100246	171.9
[M]+	306.12503142	167.7
[M]-	306.12612858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe