CID 175746

1-(pentafluorophenyl)-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C14H13F5O3
SMILES
CC(C)C12COC(OC1)(OC2)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C14H13F5O3/c1-6(2)13-3-20-14(21-4-13,22-5-13)7-8(15)10(17)12(19)11(18)9(7)16/h6H,3-5H2,1-2H3
InChIKey
WKHKKXYZSKBXBN-UHFFFAOYSA-N
Compound name
1-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0785 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08578 171.2
[M+Na]+ 347.06772 180.8
[M-H]- 323.07122 168.1
[M+NH4]+ 342.11232 190.2
[M+K]+ 363.04166 180.1
[M+H-H2O]+ 307.07576 160.4
[M+HCOO]- 369.07670 174.2
[M+CH3COO]- 383.09235 180.3
[M+Na-2H]- 345.05317 178.7
[M]+ 324.07795 171.4
[M]- 324.07905 171.4
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.