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

14
Patents

292.10995 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11723 163.5
[M+Na]+ 315.09917 174.4
[M-H]- 291.10267 166.6
[M+NH4]+ 310.14377 180.6
[M+K]+ 331.07311 165.2
[M+H-H2O]+ 275.10721 149.1
[M+HCOO]- 337.10815 169.1
[M+CH3COO]- 351.12380 172.5
[M+Na-2H]- 313.08462 175.3
[M]+ 292.10940 161.5
[M]- 292.11050 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