CID 510674

Chembl174910

Structural Information

Molecular Formula

C₁₃H₁₄O₅

SMILES

CCCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C13H14O5/c1-2-7-18-12-6-4-3-5-9(12)10(14)8-11(15)13(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)

InChIKey

PQIPBYXRQCIIJE-UHFFFAOYSA-N

Compound name

2,4-dioxo-4-(2-propoxyphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.08412 Da
Monoisotopic Mass: 2.0
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]+	251.09140	153.7
[M+Na]+	273.07334	159.7
[M-H]-	249.07684	155.7
[M+NH4]+	268.11794	169.8
[M+K]+	289.04728	158.4
[M+H-H2O]+	233.08138	147.4
[M+HCOO]-	295.08232	174.2
[M+CH3COO]-	309.09797	192.2
[M+Na-2H]-	271.05879	155.1
[M]+	250.08357	156.9
[M]-	250.08467	156.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.