CID 3020925

1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane

Structural Information

Molecular Formula
C6H2F12
SMILES
C(C(C(F)(F)F)F)(C(C(F)(F)F)(C(F)(F)F)F)F
InChI
InChI=1S/C6H2F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/h1-2H
InChIKey
JTAGPVKELVRAHG-UHFFFAOYSA-N
Compound name
1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

265
Patents

301.9965 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00378 150.4
[M+Na]+ 324.98572 159.6
[M-H]- 300.98922 137.1
[M+NH4]+ 320.03032 164.5
[M+K]+ 340.95966 157.1
[M+H-H2O]+ 284.99376 137.5
[M+HCOO]- 346.99470 153.4
[M+CH3COO]- 361.01035 204.2
[M+Na-2H]- 322.97117 151.0
[M]+ 301.99595 131.3
[M]- 301.99705 131.3
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