CID 9764

Ethyl 12-fluorododecanoate

Structural Information

Molecular Formula

C₁₄H₂₇FO₂

SMILES

CCOC(=O)CCCCCCCCCCCF

InChI

InChI=1S/C14H27FO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h2-13H2,1H3

InChIKey

UZDAUCVVNDPNCN-UHFFFAOYSA-N

Compound name

ethyl 12-fluorododecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.19951 Da
Monoisotopic Mass: 5.1
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]+	247.20679	163.5
[M+Na]+	269.18873	167.6
[M-H]-	245.19223	161.0
[M+NH4]+	264.23333	181.0
[M+K]+	285.16267	165.6
[M+H-H2O]+	229.19677	156.5
[M+HCOO]-	291.19771	183.3
[M+CH3COO]-	305.21336	197.2
[M+Na-2H]-	267.17418	164.4
[M]+	246.19896	168.2
[M]-	246.20006	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.