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 150.2
[M+Na]+ 267.09916 161.2
[M-H]- 243.10266 151.4
[M+NH4]+ 262.14376 169.8
[M+K]+ 283.07310 154.0
[M+H-H2O]+ 227.10720 138.1
[M+HCOO]- 289.10814 156.1
[M+CH3COO]- 303.12379 160.3
[M+Na-2H]- 265.08461 163.0
[M]+ 244.10939 149.7
[M]- 244.11049 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