CID 9387

Perfluorooctane

Structural Information

Molecular Formula
C8F18
SMILES
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChIKey
YVBBRRALBYAZBM-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

420
References

16227
Patents

437.97125 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.978526 184.4
[M+Na]+ 460.960468 160.7
[M-H]- 436.963974 159.5
[M+NH4]+ 456.005073 162.3
[M+K]+ 476.934408 190.9
[M+H-H2O]+ 420.968510 168.6
[M+HCOO]- 482.969451 175.6
[M+CH3COO]- 496.985101 228.4
[M+Na-2H]- 458.945916 186.5
[M]+ 437.97070142 153.1
[M]- 437.97179858 153.1
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