CID 3077345

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

Structural Information

Molecular Formula
C16H18O3
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C16H18O3/c1-4-13-5-7-14(8-6-13)16-17-9-15(10-18-16,11-19-16)12(2)3/h1,5-8,12H,9-11H2,2-3H3
InChIKey
GRAZQZDZSHWELA-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.12558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 165.9
[M+Na]+ 281.11480 177.7
[M+NH4]+ 276.15940 174.7
[M+K]+ 297.08874 164.6
[M-H]- 257.11830 161.8
[M+Na-2H]- 279.10025 164.3
[M]+ 258.12503 166.2
[M]- 258.12613 166.2
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.