CID 2782584

53580-21-5

Structural Information

Molecular Formula
C12H7F7O2
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
HNYZQPXURIQQJV-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

316.03342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04070 159.7
[M+Na]+ 339.02264 167.6
[M-H]- 315.02614 154.3
[M+NH4]+ 334.06724 173.5
[M+K]+ 354.99658 164.2
[M+H-H2O]+ 299.03068 148.6
[M+HCOO]- 361.03162 169.8
[M+CH3COO]- 375.04727 204.6
[M+Na-2H]- 337.00809 162.4
[M]+ 316.03287 150.3
[M]- 316.03397 150.3
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