CID 3076518

131541-24-7

Structural Information

Molecular Formula
C19H15FO3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H15FO3/c1-2-14-3-5-16(6-4-14)19-21-11-18(12-22-19,13-23-19)15-7-9-17(20)10-8-15/h1,3-10H,11-13H2
InChIKey
ILVPAHNZXOTPCE-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(4-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 178.3
[M+Na]+ 333.08974 192.1
[M+NH4]+ 328.13434 186.9
[M+K]+ 349.06368 177.1
[M-H]- 309.09324 175.1
[M+Na-2H]- 331.07519 178.5
[M]+ 310.09997 179.2
[M]- 310.10107 179.2
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