CID 510698

Chembl426948

Structural Information

Molecular Formula

C₁₅H₁₈O₅

SMILES

CCCCCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C15H18O5/c1-2-3-6-9-20-14-8-5-4-7-11(14)12(16)10-13(17)15(18)19/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,18,19)

InChIKey

MDYNAILQUKQFLR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.11542 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]+	279.122696	163.1
[M+Na]+	301.104638	168.2
[M-H]-	277.108144	164.7
[M+NH4]+	296.149243	178.0
[M+K]+	317.078578	166.4
[M+H-H2O]+	261.112680	156.3
[M+HCOO]-	323.113621	182.9
[M+CH3COO]-	337.129271	198.2
[M+Na-2H]-	299.090086	163.4
[M]+	278.11487142	166.9
[M]-	278.11596858	166.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.