CID 102157

1,1,1,2,2,3,4,5,5,6,6,6-dodecafluoro-3,4-bis(trifluoromethyl)hexane

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
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 184.5
[M+Na]+ 460.960468 194.7
[M-H]- 436.963974 160.4
[M+NH4]+ 456.005073 163.1
[M+K]+ 476.934408 191.2
[M+H-H2O]+ 420.968510 168.8
[M+HCOO]- 482.969451 176.5
[M+CH3COO]- 496.985101 227.3
[M+Na-2H]- 458.945916 186.6
[M]+ 437.97070142 153.7
[M]- 437.97179858 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe