CID 9530

Ethyl 8-fluoro-3-oxooctanoate

Structural Information

Molecular Formula

C₁₀H₁₇FO₃

SMILES

CCOC(=O)CC(=O)CCCCCF

InChI

InChI=1S/C10H17FO3/c1-2-14-10(13)8-9(12)6-4-3-5-7-11/h2-8H2,1H3

InChIKey

LYZYHBFNPRVNND-UHFFFAOYSA-N

Compound name

ethyl 8-fluoro-3-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 204.11617 Da
Monoisotopic Mass: 1.7
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]+	205.12345	146.5
[M+Na]+	227.10539	152.3
[M-H]-	203.10889	144.8
[M+NH4]+	222.14999	165.5
[M+K]+	243.07933	151.7
[M+H-H2O]+	187.11343	140.3
[M+HCOO]-	249.11437	167.1
[M+CH3COO]-	263.13002	187.1
[M+Na-2H]-	225.09084	148.4
[M]+	204.11562	149.7
[M]-	204.11672	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe