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

13
Patents

272.14124 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 158.4
[M+Na]+ 295.13046 168.5
[M-H]- 271.13396 159.2
[M+NH4]+ 290.17506 177.0
[M+K]+ 311.10440 160.9
[M+H-H2O]+ 255.13850 145.9
[M+HCOO]- 317.13944 163.6
[M+CH3COO]- 331.15509 167.7
[M+Na-2H]- 293.11591 170.2
[M]+ 272.14069 158.4
[M]- 272.14179 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