CID 3065691

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

Structural Information

Molecular Formula
C15H16O3
SMILES
CCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C15H16O3/c1-3-12-5-7-13(8-6-12)15-16-9-14(4-2,10-17-15)11-18-15/h1,5-8H,4,9-11H2,2H3
InChIKey
WZWNCSJQQMWTMS-UHFFFAOYSA-N
Compound name
4-ethyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

244.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 150.2
[M+Na]+ 267.099158 161.2
[M-H]- 243.102664 151.4
[M+NH4]+ 262.143763 169.8
[M+K]+ 283.073098 154.0
[M+H-H2O]+ 227.107200 138.1
[M+HCOO]- 289.108141 156.1
[M+CH3COO]- 303.123791 160.3
[M+Na-2H]- 265.084606 163.0
[M]+ 244.10939142 149.7
[M]- 244.11048858 149.7
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

patents stripe