CID 85725897

4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one

Structural Information

Molecular Formula
C12H7F7O
SMILES
C1=CC=C(C=C1)C(=O)C=CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F7O/c13-10(14,11(15,16)12(17,18)19)7-6-9(20)8-4-2-1-3-5-8/h1-7H
InChIKey
QMOSTVKGCPGLHZ-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

300.0385 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04578 157.8
[M+Na]+ 323.02772 166.1
[M-H]- 299.03122 152.4
[M+NH4]+ 318.07232 172.4
[M+K]+ 339.00166 161.5
[M+H-H2O]+ 283.03576 146.7
[M+HCOO]- 345.03670 168.6
[M+CH3COO]- 359.05235 201.2
[M+Na-2H]- 321.01317 161.3
[M]+ 300.03795 147.5
[M]- 300.03905 147.5
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.