CID 3077342

2,6,7-trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-hexyl-

Structural Information

Molecular Formula
C19H24O3
SMILES
CCCCCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C19H24O3/c1-3-5-6-7-12-18-13-20-19(21-14-18,22-15-18)17-10-8-16(4-2)9-11-17/h2,8-11H,3,5-7,12-15H2,1H3
InChIKey
IZKFEJRSQCWKAO-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-hexyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 166.5
[M+Na]+ 323.16177 175.8
[M-H]- 299.16527 166.9
[M+NH4]+ 318.20637 184.0
[M+K]+ 339.13571 167.8
[M+H-H2O]+ 283.16981 153.7
[M+HCOO]- 345.17075 171.0
[M+CH3COO]- 359.18640 174.9
[M+Na-2H]- 321.14722 177.3
[M]+ 300.17200 167.0
[M]- 300.17310 167.0
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.