CID 175745

2,6,7-trioxabicyclo(2.2.2)octane, 1-(1,3-benzodioxol-5-yl)-4-propyl-

Structural Information

Molecular Formula
C15H18O5
SMILES
CCCC12COC(OC1)(OC2)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C15H18O5/c1-2-5-14-7-18-15(19-8-14,20-9-14)11-3-4-12-13(6-11)17-10-16-12/h3-4,6H,2,5,7-10H2,1H3
InChIKey
KJLZOKDCRNJUNV-UHFFFAOYSA-N
Compound name
5-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 161.1
[M+Na]+ 301.10464 172.4
[M+NH4]+ 296.14924 173.8
[M+K]+ 317.07858 165.1
[M-H]- 277.10814 167.1
[M+Na-2H]- 299.09009 159.5
[M]+ 278.11487 164.9
[M]- 278.11597 164.9
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.