CID 14093959

Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

Structural Information

Molecular Formula

C₁₀H₅F₁₃O₃

SMILES

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

InChI

InChI=1S/C10H5F13O3/c1-2-26-4(25)3(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3

InChIKey

LGEGUXDEXZWMAL-UHFFFAOYSA-N

Compound name

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 420.0031 Da
Monoisotopic Mass: 4.8
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]+	421.010376	156.9
[M+Na]+	442.992318	164.8
[M-H]-	418.995824	163.9
[M+NH4]+	438.036923	168.0
[M+K]+	458.966258	168.9
[M+H-H2O]+	403.000360	162.0
[M+HCOO]-	465.001301	175.2
[M+CH3COO]-	479.016951	223.3
[M+Na-2H]-	440.977766	177.0
[M]+	420.00255142	156.4
[M]-	420.00364858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe