CID 12525133

1,1,1,3,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-one

Structural Information

Molecular Formula
C6F12O
SMILES
C(=O)(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(F)(F)F
InChI
InChI=1S/C6F12O/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18
InChIKey
QXKKNVWUTKFIPI-UHFFFAOYSA-N
Compound name
1,1,1,3,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

136
Patents

315.97574 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.983016 152.3
[M+Na]+ 338.964958 162.3
[M-H]- 314.968464 139.4
[M+NH4]+ 334.009563 165.9
[M+K]+ 354.938898 159.8
[M+H-H2O]+ 298.973000 139.9
[M+HCOO]- 360.973941 155.2
[M+CH3COO]- 374.989591 204.9
[M+Na-2H]- 336.950406 155.4
[M]+ 315.97519142 133.8
[M]- 315.97628858 133.8
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