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]+ 257.11723 165.6
[M+Na]+ 279.09917 177.4
[M+NH4]+ 274.14377 174.2
[M+K]+ 295.07311 164.3
[M-H]- 255.10267 161.3
[M+Na-2H]- 277.08462 163.9
[M]+ 256.10940 165.8
[M]- 256.11050 165.8
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.