CID 3065693

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

Structural Information

Molecular Formula
C17H20O3
SMILES
CC(C)CC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H20O3/c1-4-14-5-7-15(8-6-14)17-18-10-16(11-19-17,12-20-17)9-13(2)3/h1,5-8,13H,9-12H2,2-3H3
InChIKey
QQUNPCYIIJOMGX-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

272.14124 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 160.5
[M+Na]+ 295.130458 170.2
[M-H]- 271.133964 161.2
[M+NH4]+ 290.175063 178.9
[M+K]+ 311.104398 163.1
[M+H-H2O]+ 255.138500 148.2
[M+HCOO]- 317.139441 164.6
[M+CH3COO]- 331.155091 169.5
[M+Na-2H]- 293.115906 171.1
[M]+ 272.14069142 159.9
[M]- 272.14178858 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

patents stripe