CID 17856643

425394-84-9

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: 42
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]+	181.06708	134.7
[M+Na]+	203.04902	141.3
[M-H]-	179.05252	132.4
[M+NH4]+	198.09362	154.4
[M+K]+	219.02296	142.1
[M+H-H2O]+	163.05706	128.3
[M+HCOO]-	225.05800	153.3
[M+CH3COO]-	239.07365	182.6
[M+Na-2H]-	201.03447	135.2
[M]+	180.05925	134.2
[M]-	180.06035	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe