CID 3077351

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

Structural Information

Molecular Formula
C19H15ClO3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H15ClO3/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
VBKMRUGYFJIBAA-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.07098 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07826 170.2
[M+Na]+ 349.06020 182.7
[M-H]- 325.06370 173.6
[M+NH4]+ 344.10480 187.2
[M+K]+ 365.03414 172.4
[M+H-H2O]+ 309.06824 156.8
[M+HCOO]- 371.06918 172.0
[M+CH3COO]- 385.08483 179.2
[M+Na-2H]- 347.04565 181.0
[M]+ 326.07043 170.6
[M]- 326.07153 170.6
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.