CID 3076493

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

Structural Information

Molecular Formula
C17H18O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CCC4
InChI
InChI=1S/C17H18O3/c1-2-13-6-8-15(9-7-13)17-18-10-16(11-19-17,12-20-17)14-4-3-5-14/h1,6-9,14H,3-5,10-12H2
InChIKey
DOSGTKQQXWGPJI-UHFFFAOYSA-N
Compound name
4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.12558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.132856 153.3
[M+Na]+ 293.114798 162.0
[M-H]- 269.118304 156.9
[M+NH4]+ 288.159403 166.1
[M+K]+ 309.088738 158.5
[M+H-H2O]+ 253.122840 137.3
[M+HCOO]- 315.123781 157.6
[M+CH3COO]- 329.139431 162.4
[M+Na-2H]- 291.100246 164.3
[M]+ 270.12503142 158.4
[M]- 270.12612858 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