CID 3065695

108614-30-8

Structural Information

Molecular Formula
C18H22O3
SMILES
CC(C)(C)CC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C18H22O3/c1-5-14-6-8-15(9-7-14)18-19-11-17(12-20-18,13-21-18)10-16(2,3)4/h1,6-9H,10-13H2,2-4H3
InChIKey
VXQAPGCBJDOBGN-UHFFFAOYSA-N
Compound name
4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

286.1569 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 167.9
[M+Na]+ 309.146118 177.9
[M-H]- 285.149624 168.7
[M+NH4]+ 304.190723 186.1
[M+K]+ 325.120058 170.8
[M+H-H2O]+ 269.154160 156.0
[M+HCOO]- 331.155101 171.3
[M+CH3COO]- 345.170751 176.7
[M+Na-2H]- 307.131566 179.7
[M]+ 286.15635142 167.7
[M]- 286.15744858 167.7
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