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]+ 323.127776 170.5
[M+Na]+ 345.109718 181.6
[M-H]- 321.113224 173.8
[M+NH4]+ 340.154323 186.7
[M+K]+ 361.083658 173.1
[M+H-H2O]+ 305.117760 156.1
[M+HCOO]- 367.118701 175.9
[M+CH3COO]- 381.134351 179.3
[M+Na-2H]- 343.095166 181.6
[M]+ 322.11995142 170.4
[M]- 322.12104858 170.4
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.