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

8
Patents

334.1569 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.164176 176.0
[M+Na]+ 357.146118 185.8
[M-H]- 333.149624 178.6
[M+NH4]+ 352.190723 191.7
[M+K]+ 373.120058 176.1
[M+H-H2O]+ 317.154160 161.0
[M+HCOO]- 379.155101 180.7
[M+CH3COO]- 393.170751 183.8
[M+Na-2H]- 355.131566 186.3
[M]+ 334.15635142 174.5
[M]- 334.15744858 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