CID 12756847

1-perfluorooctyl octane

Structural Information

Molecular Formula
C16H17F17
SMILES
CCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H17F17/c1-2-3-4-5-6-7-8-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-8H2,1H3
InChIKey
GGMKNRLOOXZGNL-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorohexadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

532.1059 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.11318 182.9
[M+Na]+ 555.09512 188.2
[M-H]- 531.09862 185.9
[M+NH4]+ 550.13972 190.7
[M+K]+ 571.06906 197.9
[M+H-H2O]+ 515.10316 172.0
[M+HCOO]- 577.10410 201.8
[M+CH3COO]- 591.11975 246.2
[M+Na-2H]- 553.08057 180.2
[M]+ 532.10535 181.7
[M]- 532.10645 181.7
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