CID 9518

Ethyl 8-fluorooctanoate

Structural Information

Molecular Formula

C₁₀H₁₉FO₂

SMILES

CCOC(=O)CCCCCCCF

InChI

InChI=1S/C10H19FO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3

InChIKey

CHPYVNWQOQDEMI-UHFFFAOYSA-N

Compound name

ethyl 8-fluorooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 190.1369 Da
Monoisotopic Mass: 2.9
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]+	191.14418	145.0
[M+Na]+	213.12612	150.7
[M-H]-	189.12962	143.2
[M+NH4]+	208.17072	164.7
[M+K]+	229.10006	149.8
[M+H-H2O]+	173.13416	138.8
[M+HCOO]-	235.13510	166.1
[M+CH3COO]-	249.15075	185.2
[M+Na-2H]-	211.11157	148.1
[M]+	190.13635	148.1
[M]-	190.13745	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe