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]+ 287.164176 164.6
[M+Na]+ 309.146118 173.9
[M-H]- 285.149624 165.1
[M+NH4]+ 304.190723 182.5
[M+K]+ 325.120058 166.6
[M+H-H2O]+ 269.154160 152.1
[M+HCOO]- 331.155101 168.4
[M+CH3COO]- 345.170751 173.2
[M+Na-2H]- 307.131566 174.6
[M]+ 286.15635142 164.2
[M]- 286.15744858 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.