CID 3065696

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

Structural Information

Molecular Formula
C19H16O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4=CC=CC=C4
InChI
InChI=1S/C19H16O3/c1-2-15-8-10-17(11-9-15)19-20-12-18(13-21-19,14-22-19)16-6-4-3-5-7-16/h1,3-11H,12-14H2
InChIKey
BOKMQIMWCQSWHF-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

292.10995 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.117226 163.5
[M+Na]+ 315.099168 174.4
[M-H]- 291.102674 166.6
[M+NH4]+ 310.143773 180.6
[M+K]+ 331.073108 165.2
[M+H-H2O]+ 275.107210 149.1
[M+HCOO]- 337.108151 169.1
[M+CH3COO]- 351.123801 172.5
[M+Na-2H]- 313.084616 175.3
[M]+ 292.10940142 161.5
[M]- 292.11049858 161.5
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

patents stripe