CID 13811275

3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-one

Structural Information

Molecular Formula
C11H7F7O
SMILES
C1=CC=C(C=C1)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H7F7O/c12-9(13,10(14,15)11(16,17)18)8(19)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
JAJJPAQUJSPZLI-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.0385 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04578 154.4
[M+Na]+ 311.02772 162.7
[M-H]- 287.03122 149.1
[M+NH4]+ 306.07232 169.4
[M+K]+ 327.00166 159.0
[M+H-H2O]+ 271.03576 143.3
[M+HCOO]- 333.03670 165.3
[M+CH3COO]- 347.05235 199.9
[M+Na-2H]- 309.01317 158.3
[M]+ 288.03795 144.5
[M]- 288.03905 144.5
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

No patent data available for this compound.