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

15
Patents

244.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 162.2
[M+Na]+ 267.09916 174.5
[M+NH4]+ 262.14376 171.2
[M+K]+ 283.07310 160.9
[M-H]- 243.10266 158.3
[M+Na-2H]- 265.08461 161.1
[M]+ 244.10939 162.6
[M]- 244.11049 162.6
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