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]+ 466.97348 160.1
[M+Na]+ 488.95542 167.0
[M-H]- 464.95892 167.9
[M+NH4]+ 484.00002 170.4
[M+K]+ 504.92936 174.4
[M+H-H2O]+ 448.96346 150.9
[M+HCOO]- 510.96440 180.0
[M+CH3COO]- 524.98005 230.9
[M+Na-2H]- 486.94087 161.3
[M]+ 465.96565 158.6
[M]- 465.96675 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