CID 3054000

70637-01-3

Structural Information

Molecular Formula
C15H20O3
SMILES
CCCCC12COC(OC1)(OC2)C3=CC=CC=C3
InChI
InChI=1S/C15H20O3/c1-2-3-9-14-10-16-15(17-11-14,18-12-14)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKey
HKBXBUSPPGNWTA-UHFFFAOYSA-N
Compound name
4-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 157.2
[M+Na]+ 271.13047 169.5
[M+NH4]+ 266.17507 170.7
[M+K]+ 287.10441 158.3
[M-H]- 247.13397 161.8
[M+Na-2H]- 269.11592 159.4
[M]+ 248.14070 160.8
[M]- 248.14180 160.8
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.