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 173.2
[M+Na]+ 309.14612 184.6
[M+NH4]+ 304.19072 181.7
[M+K]+ 325.12006 171.6
[M-H]- 285.14962 168.7
[M+Na-2H]- 307.13157 171.6
[M]+ 286.15635 173.4
[M]- 286.15745 173.4
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