CID 3077343

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

Structural Information

Molecular Formula
C18H20O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CCCC4
InChI
InChI=1S/C18H20O3/c1-2-14-7-9-16(10-8-14)18-19-11-17(12-20-18,13-21-18)15-5-3-4-6-15/h1,7-10,15H,3-6,11-13H2
InChIKey
XYMYNKPUXHFMTF-UHFFFAOYSA-N
Compound name
4-cyclopentyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.14124 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 157.3
[M+Na]+ 307.13046 167.1
[M-H]- 283.13396 160.1
[M+NH4]+ 302.17506 176.5
[M+K]+ 323.10440 157.5
[M+H-H2O]+ 267.13850 144.9
[M+HCOO]- 329.13944 161.6
[M+CH3COO]- 343.15509 166.4
[M+Na-2H]- 305.11591 165.9
[M]+ 284.14069 153.5
[M]- 284.14179 153.5
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

No patent data available for this compound.