CID 3077348

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

Structural Information

Molecular Formula
C17H18O3
SMILES
CC(C=C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H18O3/c1-4-13(3)16-10-18-17(19-11-16,20-12-16)15-8-6-14(5-2)7-9-15/h2,4,6-9,13H,1,10-12H2,3H3
InChIKey
MDIHHCCCJTXAKH-UHFFFAOYSA-N
Compound name
4-but-3-en-2-yl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.12558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 169.7
[M+Na]+ 293.11480 181.3
[M+NH4]+ 288.15940 178.1
[M+K]+ 309.08874 167.9
[M-H]- 269.11830 165.3
[M+Na-2H]- 291.10025 167.7
[M]+ 270.12503 169.8
[M]- 270.12613 169.8
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.