CID 3065683

108613-93-0

Structural Information

Molecular Formula
C22H22O3
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#CC4=CC=CC=C4
InChI
InChI=1S/C22H22O3/c1-2-14-21-15-23-22(24-16-21,25-17-21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13H,2,14-17H2,1H3
InChIKey
NAJAUVRXYGFKHF-UHFFFAOYSA-N
Compound name
1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

334.1569 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16418 176.0
[M+Na]+ 357.14612 185.8
[M-H]- 333.14962 178.6
[M+NH4]+ 352.19072 191.7
[M+K]+ 373.12006 176.1
[M+H-H2O]+ 317.15416 161.0
[M+HCOO]- 379.15510 180.7
[M+CH3COO]- 393.17075 183.8
[M+Na-2H]- 355.13157 186.3
[M]+ 334.15635 174.5
[M]- 334.15745 174.5
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

patents stripe