CID 73945

Dimethyl difluoromalonate

Structural Information

Molecular Formula

C₅H₆F₂O₄

SMILES

COC(=O)C(C(=O)OC)(F)F

InChI

InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3

InChIKey

NHTZDSRSPCFQCJ-UHFFFAOYSA-N

Compound name

dimethyl 2,2-difluoropropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 168.02342 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]+	169.03070	127.2
[M+Na]+	191.01264	135.6
[M-H]-	167.01614	125.4
[M+NH4]+	186.05724	147.7
[M+K]+	206.98658	136.8
[M+H-H2O]+	151.02068	121.5
[M+HCOO]-	213.02162	147.1
[M+CH3COO]-	227.03727	176.4
[M+Na-2H]-	188.99809	132.2
[M]+	168.02287	128.2
[M]-	168.02397	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe