CID 223850

1,3-diphenylpropanetrione

Structural Information

Molecular Formula

C₁₅H₁₀O₃

SMILES

C1=CC=C(C=C1)C(=O)C(=O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H10O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10H

InChIKey

RXVBJUZEFSAYPW-UHFFFAOYSA-N

Compound name

1,3-diphenylpropane-1,2,3-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 656
Patents: 238.06299 Da
Monoisotopic Mass: 3.3
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]+	239.070266	151.1
[M+Na]+	261.052208	157.1
[M-H]-	237.055714	157.6
[M+NH4]+	256.096813	167.6
[M+K]+	277.026148	154.4
[M+H-H2O]+	221.060250	143.6
[M+HCOO]-	283.061191	173.4
[M+CH3COO]-	297.076841	191.3
[M+Na-2H]-	259.037656	155.1
[M]+	238.06244142	150.8
[M]-	238.06353858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe