CID 76555

Ethyl perfluorooctanoate

Structural Information

Molecular Formula

C₁₀H₅F₁₅O₂

SMILES

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

InChI

InChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3

InChIKey

JTOFFHFAQBLPTM-UHFFFAOYSA-N

Compound name

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 404
Patents: 442.005 Da
Monoisotopic Mass: 5.5
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]+	443.012276	159.0
[M+Na]+	464.994218	165.9
[M-H]-	440.997724	165.2
[M+NH4]+	460.038823	168.8
[M+K]+	480.968158	171.7
[M+H-H2O]+	425.002260	168.6
[M+HCOO]-	487.003201	178.8
[M+CH3COO]-	501.018851	227.8
[M+Na-2H]-	462.979666	158.7
[M]+	442.00445142	158.4
[M]-	442.00554858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe