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 156.3
[M+Na]+ 279.09917 166.7
[M-H]- 255.10267 157.2
[M+NH4]+ 274.14377 175.2
[M+K]+ 295.07311 159.2
[M+H-H2O]+ 239.10721 144.2
[M+HCOO]- 301.10815 160.9
[M+CH3COO]- 315.12380 165.7
[M+Na-2H]- 277.08462 167.3
[M]+ 256.10940 154.8
[M]- 256.11050 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.