CID 224236

Diethyl sodiofluoro-oxaloacetate

Structural Information

Molecular Formula

C₈H₁₁FO₅

SMILES

CCOC(=O)C(C(=O)C(=O)OCC)F

InChI

InChI=1S/C8H11FO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3

InChIKey

GYHGUBASZJMZAY-UHFFFAOYSA-N

Compound name

diethyl 2-fluoro-3-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 206.05905 Da
Monoisotopic Mass: 1.2
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]+	207.06633	140.5
[M+Na]+	229.04827	147.0
[M-H]-	205.05177	139.4
[M+NH4]+	224.09287	159.2
[M+K]+	245.02221	148.3
[M+H-H2O]+	189.05631	134.6
[M+HCOO]-	251.05725	160.5
[M+CH3COO]-	265.07290	185.3
[M+Na-2H]-	227.03372	141.3
[M]+	206.05850	143.9
[M]-	206.05960	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe