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 170.5
[M+Na]+ 345.10972 181.6
[M-H]- 321.11322 173.8
[M+NH4]+ 340.15432 186.7
[M+K]+ 361.08366 173.1
[M+H-H2O]+ 305.11776 156.1
[M+HCOO]- 367.11870 175.9
[M+CH3COO]- 381.13435 179.3
[M+Na-2H]- 343.09517 181.6
[M]+ 322.11995 170.4
[M]- 322.12105 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.