CID 12696174

Ethyl 4,4-difluoropentanoate

Structural Information

Molecular Formula

C₇H₁₂F₂O₂

SMILES

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

InChI

InChI=1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3

InChIKey

BMPDDDGLNXKZFD-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluoropentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 166.08054 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]+	167.08782	133.0
[M+Na]+	189.06976	140.5
[M-H]-	165.07326	130.7
[M+NH4]+	184.11436	153.7
[M+K]+	205.04370	140.4
[M+H-H2O]+	149.07780	127.1
[M+HCOO]-	211.07874	152.5
[M+CH3COO]-	225.09439	179.2
[M+Na-2H]-	187.05521	137.9
[M]+	166.07999	133.2
[M]-	166.08109	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe