CID 17856643

Ethyl 4,4-difluoro-2-methyl-3-oxobutanoate

Structural Information

Molecular Formula

C₇H₁₀F₂O₃

SMILES

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

InChI

InChI=1S/C7H10F2O3/c1-3-12-7(11)4(2)5(10)6(8)9/h4,6H,3H2,1-2H3

InChIKey

RQIGRMCQWNAUQS-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluoro-2-methyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 180.0598 Da
Monoisotopic Mass: 1.8
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]+	181.067076	134.7
[M+Na]+	203.049018	141.3
[M-H]-	179.052524	132.4
[M+NH4]+	198.093623	154.4
[M+K]+	219.022958	142.1
[M+H-H2O]+	163.057060	128.3
[M+HCOO]-	225.058001	153.3
[M+CH3COO]-	239.073651	182.6
[M+Na-2H]-	201.034466	135.2
[M]+	180.05925142	134.2
[M]-	180.06034858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe