CID 3077352

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

Structural Information

Molecular Formula
C20H18O3
SMILES
CC1=CC=C(C=C1)C23COC(OC2)(OC3)C4=CC=C(C=C4)C#C
InChI
InChI=1S/C20H18O3/c1-3-16-6-10-18(11-7-16)20-21-12-19(13-22-20,14-23-20)17-8-4-15(2)5-9-17/h1,4-11H,12-14H2,2H3
InChIKey
AJMKNECCYTXYOB-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(4-methylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.132856 168.3
[M+Na]+ 329.114798 179.6
[M-H]- 305.118304 171.6
[M+NH4]+ 324.159403 185.2
[M+K]+ 345.088738 170.4
[M+H-H2O]+ 289.122840 153.9
[M+HCOO]- 351.123781 173.6
[M+CH3COO]- 365.139431 177.2
[M+Na-2H]- 327.100246 179.1
[M]+ 306.12503142 166.9
[M]- 306.12612858 166.9
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.