CID 260648

Diethyl 2,2-difluoromalonate

Structural Information

Molecular Formula

C₇H₁₀F₂O₄

SMILES

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

InChI

InChI=1S/C7H10F2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3

InChIKey

WCRVWLHTROHXBB-UHFFFAOYSA-N

Compound name

diethyl 2,2-difluoropropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 196.05472 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]+	197.06200	136.8
[M+Na]+	219.04394	144.4
[M-H]-	195.04744	134.7
[M+NH4]+	214.08854	156.2
[M+K]+	235.01788	145.1
[M+H-H2O]+	179.05198	130.7
[M+HCOO]-	241.05292	156.1
[M+CH3COO]-	255.06857	182.4
[M+Na-2H]-	217.02939	140.7
[M]+	196.05417	138.6
[M]-	196.05527	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe