CID 510745

Chembl175095

Structural Information

Molecular Formula

C₁₇H₁₄O₅

SMILES

C1=CC=C(C=C1)OCC2=CC(=CC=C2)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C17H14O5/c18-15(10-16(19)17(20)21)13-6-4-5-12(9-13)11-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,20,21)

InChIKey

RQGPHJUEJRVLGH-UHFFFAOYSA-N

Compound name

2,4-dioxo-4-[3-(phenoxymethyl)phenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 298.08414 Da
Monoisotopic Mass: 2.6
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]+	299.091416	166.2
[M+Na]+	321.073358	171.4
[M-H]-	297.076864	171.2
[M+NH4]+	316.117963	179.6
[M+K]+	337.047298	168.8
[M+H-H2O]+	281.081400	158.2
[M+HCOO]-	343.082341	186.6
[M+CH3COO]-	357.097991	200.2
[M+Na-2H]-	319.058806	168.0
[M]+	298.08359142	168.0
[M]-	298.08468858	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe