CID 176088

2,6,7-trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-

Structural Information

Molecular Formula
C17H20O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3
InChIKey
XSVQRILIPMKEMF-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

272.14124 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 169.2
[M+Na]+ 295.13046 180.8
[M+NH4]+ 290.17506 177.8
[M+K]+ 311.10440 168.0
[M-H]- 271.13396 164.7
[M+Na-2H]- 293.11591 167.8
[M]+ 272.14069 169.4
[M]- 272.14179 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe