CID 3077346

2,6,7-trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(3-methylbutyl)-

Structural Information

Molecular Formula
C18H22O3
SMILES
CC(C)CCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C18H22O3/c1-4-15-5-7-16(8-6-15)18-19-11-17(12-20-18,13-21-18)10-9-14(2)3/h1,5-8,14H,9-13H2,2-3H3
InChIKey
XHIOFCCJERYNCV-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(3-methylbutyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 164.6
[M+Na]+ 309.14612 173.9
[M-H]- 285.14962 165.1
[M+NH4]+ 304.19072 182.5
[M+K]+ 325.12006 166.6
[M+H-H2O]+ 269.15416 152.1
[M+HCOO]- 331.15510 168.4
[M+CH3COO]- 345.17075 173.2
[M+Na-2H]- 307.13157 174.6
[M]+ 286.15635 164.2
[M]- 286.15745 164.2
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.