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]+ 301.179826 166.5
[M+Na]+ 323.161768 175.8
[M-H]- 299.165274 166.9
[M+NH4]+ 318.206373 184.0
[M+K]+ 339.135708 167.8
[M+H-H2O]+ 283.169810 153.7
[M+HCOO]- 345.170751 171.0
[M+CH3COO]- 359.186401 174.9
[M+Na-2H]- 321.147216 177.3
[M]+ 300.17200142 167.0
[M]- 300.17309858 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.