CID 50998691

Ethyl 5,5-difluorohexanoate

Structural Information

Molecular Formula

C₈H₁₄F₂O₂

SMILES

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

InChI

InChI=1S/C8H14F2O2/c1-3-12-7(11)5-4-6-8(2,9)10/h3-6H2,1-2H3

InChIKey

HRPQITWESCANBX-UHFFFAOYSA-N

Compound name

ethyl 5,5-difluorohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 180.09619 Da
Monoisotopic Mass: 2.2
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]+	181.10347	137.7
[M+Na]+	203.08541	144.8
[M-H]-	179.08891	135.3
[M+NH4]+	198.13001	158.0
[M+K]+	219.05935	144.4
[M+H-H2O]+	163.09345	131.7
[M+HCOO]-	225.09439	157.0
[M+CH3COO]-	239.11004	182.2
[M+Na-2H]-	201.07086	142.1
[M]+	180.09564	138.3
[M]-	180.09674	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe