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]+ 307.13286 168.3
[M+Na]+ 329.11480 179.6
[M-H]- 305.11830 171.6
[M+NH4]+ 324.15940 185.2
[M+K]+ 345.08874 170.4
[M+H-H2O]+ 289.12284 153.9
[M+HCOO]- 351.12378 173.6
[M+CH3COO]- 365.13943 177.2
[M+Na-2H]- 327.10025 179.1
[M]+ 306.12503 166.9
[M]- 306.12613 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.