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]+ 271.13286 153.3
[M+Na]+ 293.11480 162.0
[M-H]- 269.11830 156.9
[M+NH4]+ 288.15940 166.1
[M+K]+ 309.08874 158.5
[M+H-H2O]+ 253.12284 137.3
[M+HCOO]- 315.12378 157.6
[M+CH3COO]- 329.13943 162.4
[M+Na-2H]- 291.10025 164.3
[M]+ 270.12503 158.4
[M]- 270.12613 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