CID 11183025

487-66-1

Structural Information

Molecular Formula

C₈H₈O₅

SMILES

CC1=C(C(=O)OC1=O)CCC(=O)O

InChI

InChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)

InChIKey

FWBJLYXRIRBVQG-UHFFFAOYSA-N

Compound name

3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 232
Patents: 184.03717 Da
Monoisotopic Mass: 0.0
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]+	185.04445	136.2
[M+Na]+	207.02639	145.7
[M+NH4]+	202.07099	141.9
[M+K]+	223.00033	144.8
[M-H]-	183.02989	135.9
[M+Na-2H]-	205.01184	137.6
[M]+	184.03662	137.0
[M]-	184.03772	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe