CID 3076503

131505-64-1

Structural Information

Molecular Formula
C19H15FO3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4=CC=CC=C4F
InChI
InChI=1S/C19H15FO3/c1-2-14-7-9-15(10-8-14)19-21-11-18(12-22-19,13-23-19)16-5-3-4-6-17(16)20/h1,3-10H,11-13H2
InChIKey
BJBGXPREQPCNLN-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.10052 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10780 166.4
[M+Na]+ 333.08974 178.0
[M-H]- 309.09324 168.6
[M+NH4]+ 328.13434 183.0
[M+K]+ 349.06368 168.7
[M+H-H2O]+ 293.09778 151.3
[M+HCOO]- 355.09872 171.1
[M+CH3COO]- 369.11437 175.2
[M+Na-2H]- 331.07519 177.1
[M]+ 310.09997 163.8
[M]- 310.10107 163.8
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