CID 510864

Chembl177767

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

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

InChI

InChI=1S/C17H14O4/c18-14(11-15(19)17(20)21)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21)

InChIKey

JOCHGVOUYRAZGQ-UHFFFAOYSA-N

Compound name

2,4-dioxo-5,5-diphenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.0892 Da
Monoisotopic Mass: 2.8
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]+	283.096476	163.7
[M+Na]+	305.078418	167.9
[M-H]-	281.081924	168.4
[M+NH4]+	300.123023	177.4
[M+K]+	321.052358	165.1
[M+H-H2O]+	265.086460	156.0
[M+HCOO]-	327.087401	182.9
[M+CH3COO]-	341.103051	197.8
[M+Na-2H]-	303.063866	164.9
[M]+	282.08865142	163.0
[M]-	282.08974858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.