CID 155394

70637-05-7

Structural Information

Molecular Formula
C15H20O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=CC=C3
InChI
InChI=1S/C15H20O3/c1-13(2,3)14-9-16-15(17-10-14,18-11-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKey
YXVNWLKUIGTVIH-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 154.6
[M+Na]+ 271.13047 159.7
[M-H]- 247.13397 156.5
[M+NH4]+ 266.17507 175.9
[M+K]+ 287.10441 161.2
[M+H-H2O]+ 231.13851 147.9
[M+HCOO]- 293.13945 162.4
[M+CH3COO]- 307.15510 165.3
[M+Na-2H]- 269.11592 170.3
[M]+ 248.14070 159.1
[M]- 248.14180 159.1
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

patents stripe