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 150.5
[M+Na]+ 301.10464 156.3
[M-H]- 277.10814 154.4
[M+NH4]+ 296.14924 170.1
[M+K]+ 317.07858 159.4
[M+H-H2O]+ 261.11268 144.3
[M+HCOO]- 323.11362 157.2
[M+CH3COO]- 337.12927 161.5
[M+Na-2H]- 299.09009 164.2
[M]+ 278.11487 157.7
[M]- 278.11597 157.7
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.