CID 99033

40550-18-3

Structural Information

Molecular Formula

C₈H₁₀O₅

SMILES

C1CC(=O)OC(=O)C1CCC(=O)O

InChI

InChI=1S/C8H10O5/c9-6(10)3-1-5-2-4-7(11)13-8(5)12/h5H,1-4H2,(H,9,10)

InChIKey

RKHVYUINAFDGOB-UHFFFAOYSA-N

Compound name

3-(2,6-dioxooxan-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 186.05283 Da
Monoisotopic Mass: -0.2
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]+	187.060106	134.9
[M+Na]+	209.042048	141.5
[M-H]-	185.045554	137.6
[M+NH4]+	204.086653	152.5
[M+K]+	225.015988	141.8
[M+H-H2O]+	169.050090	129.7
[M+HCOO]-	231.051031	153.7
[M+CH3COO]-	245.066681	177.9
[M+Na-2H]-	207.027496	139.0
[M]+	186.05228142	134.3
[M]-	186.05337858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe