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 160.5
[M+Na]+ 295.13046 170.2
[M-H]- 271.13396 161.2
[M+NH4]+ 290.17506 178.9
[M+K]+ 311.10440 163.1
[M+H-H2O]+ 255.13850 148.2
[M+HCOO]- 317.13944 164.6
[M+CH3COO]- 331.15509 169.5
[M+Na-2H]- 293.11591 171.1
[M]+ 272.14069 159.9
[M]- 272.14179 159.9
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.