CID 550521

95639-15-9

Structural Information

Molecular Formula
C9F18O
SMILES
C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9F18O/c10-2(6(16,17)18,4(12,13)5(14,15)9(25,26)27)1(28)3(11,7(19,20)21)8(22,23)24
InChIKey
BYBDWBSXTHRODY-UHFFFAOYSA-N
Compound name
1,1,1,2,4,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)heptan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

465.9662 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.973476 160.1
[M+Na]+ 488.955418 167.0
[M-H]- 464.958924 167.9
[M+NH4]+ 484.000023 170.4
[M+K]+ 504.929358 174.4
[M+H-H2O]+ 448.963460 150.9
[M+HCOO]- 510.964401 180.0
[M+CH3COO]- 524.980051 230.9
[M+Na-2H]- 486.940866 161.3
[M]+ 465.96565142 158.6
[M]- 465.96674858 158.6
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