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

13
Patents

286.1569 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.9
[M+Na]+ 309.14612 177.9
[M-H]- 285.14962 168.7
[M+NH4]+ 304.19072 186.1
[M+K]+ 325.12006 170.8
[M+H-H2O]+ 269.15416 156.0
[M+HCOO]- 331.15510 171.3
[M+CH3COO]- 345.17075 176.7
[M+Na-2H]- 307.13157 179.7
[M]+ 286.15635 167.7
[M]- 286.15745 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