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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.01228 159.0
[M+Na]+ 464.99422 165.9
[M-H]- 440.99772 165.2
[M+NH4]+ 460.03882 168.8
[M+K]+ 480.96816 171.7
[M+H-H2O]+ 425.00226 168.6
[M+HCOO]- 487.00320 178.8
[M+CH3COO]- 501.01885 227.8
[M+Na-2H]- 462.97967 158.7
[M]+ 442.00445 158.4
[M]- 442.00555 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe