CID 3077353

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

Structural Information

Molecular Formula
C20H18O4
SMILES
COC1=CC=C(C=C1)C23COC(OC2)(OC3)C4=CC=C(C=C4)C#C
InChI
InChI=1S/C20H18O4/c1-3-15-4-6-17(7-5-15)20-22-12-19(13-23-20,14-24-20)16-8-10-18(21-2)11-9-16/h1,4-11H,12-14H2,2H3
InChIKey
WDFFRMNAEXESPD-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 180.3
[M+Na]+ 345.10972 194.1
[M+NH4]+ 340.15432 189.1
[M+K]+ 361.08366 179.6
[M-H]- 321.11322 178.3
[M+Na-2H]- 343.09517 180.7
[M]+ 322.11995 181.6
[M]- 322.12105 181.6
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.