CID 51346762

2-[3-(carboxylatocarbonyl)phenyl]propanoate

Structural Information

Molecular Formula

C₁₁H₁₀O₅

SMILES

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

InChI

InChI=1S/C11H10O5/c1-6(10(13)14)7-3-2-4-8(5-7)9(12)11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)

InChIKey

MNPFNKKPERLDHD-UHFFFAOYSA-N

Compound name

2-(3-oxalophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.05283 Da
Monoisotopic Mass: 1.4
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]+	223.060106	144.7
[M+Na]+	245.042048	150.8
[M-H]-	221.045554	145.8
[M+NH4]+	240.086653	161.1
[M+K]+	261.015988	149.7
[M+H-H2O]+	205.050090	139.2
[M+HCOO]-	267.051031	163.3
[M+CH3COO]-	281.066681	184.8
[M+Na-2H]-	243.027496	145.4
[M]+	222.05228142	144.6
[M]-	222.05337858	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.