CID 175733

2,6,7-trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C16H19F3O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H19F3O3/c1-13(2,3)14-8-20-16(21-9-14,22-10-14)12-6-4-11(5-7-12)15(17,18)19/h4-7H,8-10H2,1-3H3
InChIKey
RPONRNQRWIFHJQ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-[4-(trifluoromethyl)phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13591 172.9
[M+Na]+ 339.11785 179.2
[M-H]- 315.12135 171.2
[M+NH4]+ 334.16245 191.7
[M+K]+ 355.09179 179.8
[M+H-H2O]+ 299.12589 164.2
[M+HCOO]- 361.12683 175.6
[M+CH3COO]- 375.14248 181.6
[M+Na-2H]- 337.10330 186.6
[M]+ 316.12808 174.3
[M]- 316.12918 174.3
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

No patent data available for this compound.