CID 175747

1-(pentafluorophenyl)-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C15H15F5O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C15H15F5O3/c1-13(2,3)14-4-21-15(22-5-14,23-6-14)7-8(16)10(18)12(20)11(19)9(7)17/h4-6H2,1-3H3
InChIKey
ZSSVMGQSDIKYSE-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09415 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10143 177.0
[M+Na]+ 361.08337 187.0
[M-H]- 337.08687 174.0
[M+NH4]+ 356.12797 195.7
[M+K]+ 377.05731 186.3
[M+H-H2O]+ 321.09141 166.7
[M+HCOO]- 383.09235 179.2
[M+CH3COO]- 397.10800 186.0
[M+Na-2H]- 359.06882 186.2
[M]+ 338.09360 177.7
[M]- 338.09470 177.7
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.