CID 3077453

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

Structural Information

Molecular Formula
C17H20O3
SMILES
CCC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H20O3/c1-4-13(3)16-10-18-17(19-11-16,20-12-16)15-8-6-14(5-2)7-9-15/h2,6-9,13H,4,10-12H2,1,3H3
InChIKey
ZRWBFCJELOSCFT-UHFFFAOYSA-N
Compound name
4-butan-2-yl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.14124 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 170.0
[M+Na]+ 295.13046 181.6
[M+NH4]+ 290.17506 178.6
[M+K]+ 311.10440 168.3
[M-H]- 271.13396 165.8
[M+Na-2H]- 293.11591 168.1
[M]+ 272.14069 170.2
[M]- 272.14179 170.2
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

No patent data available for this compound.