CID 3065692

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

Structural Information

Molecular Formula
C17H20O3
SMILES
CCCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H20O3/c1-3-5-10-16-11-18-17(19-12-16,20-13-16)15-8-6-14(4-2)7-9-15/h2,6-9H,3,5,10-13H2,1H3
InChIKey
YAJGDRQWUSLQAJ-UHFFFAOYSA-N
Compound name
4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

272.14124 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 158.4
[M+Na]+ 295.130458 168.5
[M-H]- 271.133964 159.2
[M+NH4]+ 290.175063 177.0
[M+K]+ 311.104398 160.9
[M+H-H2O]+ 255.138500 145.9
[M+HCOO]- 317.139441 163.6
[M+CH3COO]- 331.155091 167.7
[M+Na-2H]- 293.115906 170.2
[M]+ 272.14069142 158.4
[M]- 272.14178858 158.4
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