CID 3077347

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

Structural Information

Molecular Formula
C16H16O3
SMILES
CC(=C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C16H16O3/c1-4-13-5-7-14(8-6-13)16-17-9-15(10-18-16,11-19-16)12(2)3/h1,5-8H,2,9-11H2,3H3
InChIKey
XLPXWKMABOWLME-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-prop-1-en-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 156.3
[M+Na]+ 279.099168 166.7
[M-H]- 255.102674 157.2
[M+NH4]+ 274.143773 175.2
[M+K]+ 295.073108 159.2
[M+H-H2O]+ 239.107210 144.2
[M+HCOO]- 301.108151 160.9
[M+CH3COO]- 315.123801 165.7
[M+Na-2H]- 277.084616 167.3
[M]+ 256.10940142 154.8
[M]- 256.11049858 154.8
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.