CID 137797379

2,3,4,5,8-pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1,3,5-trien-7-one

Structural Information

Molecular Formula
C11F12O
SMILES
C12=C(C(=C(C(=C1F)F)F)F)C(C2=O)(C(C(F)(F)F)(C(F)(F)F)F)F
InChI
InChI=1S/C11F12O/c12-3-1-2(4(13)6(15)5(3)14)8(16,7(1)24)9(17,10(18,19)20)11(21,22)23
InChIKey
LERGYWUZPMSASV-UHFFFAOYSA-N
Compound name
2,3,4,5,8-pentafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

375.97574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.98302 178.9
[M+Na]+ 398.96496 193.1
[M-H]- 374.96846 171.3
[M+NH4]+ 394.00956 188.5
[M+K]+ 414.93890 189.7
[M+H-H2O]+ 358.97300 162.2
[M+HCOO]- 420.97394 183.5
[M+CH3COO]- 434.98959 221.2
[M+Na-2H]- 396.95041 178.6
[M]+ 375.97519 173.2
[M]- 375.97629 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.