CID 129844165

18-fluoro-9,10-epoxyoctadecansaeure

Structural Information

Molecular Formula

C₁₈H₃₃FO₃

SMILES

C(CCCCF)CCCC1C(O1)CCCCCCCC(=O)O

InChI

InChI=1S/C18H33FO3/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17H,1-15H2,(H,20,21)

InChIKey

ASQQIVAJPKUHQO-UHFFFAOYSA-N

Compound name

8-[3-(8-fluorooctyl)oxiran-2-yl]octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.24136 Da
Monoisotopic Mass: 5.6
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]+	317.24864	177.5
[M+Na]+	339.23058	182.4
[M-H]-	315.23408	178.4
[M+NH4]+	334.27518	185.8
[M+K]+	355.20452	178.5
[M+H-H2O]+	299.23862	169.0
[M+HCOO]-	361.23956	194.3
[M+CH3COO]-	375.25521	210.6
[M+Na-2H]-	337.21603	177.4
[M]+	316.24081	185.4
[M]-	316.24191	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe