CID 3065684

Brn 3623805

Structural Information

Molecular Formula
C20H26O3
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#CC(C)(C)C
InChI
InChI=1S/C20H26O3/c1-5-11-19-13-21-20(22-14-19,23-15-19)17-8-6-16(7-9-17)10-12-18(2,3)4/h6-9H,5,11,13-15H2,1-4H3
InChIKey
GJWLNQKYDPWQPK-UHFFFAOYSA-N
Compound name
1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

314.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.195476 176.3
[M+Na]+ 337.177418 185.5
[M-H]- 313.180924 176.7
[M+NH4]+ 332.222023 193.5
[M+K]+ 353.151358 178.1
[M+H-H2O]+ 297.185460 164.1
[M+HCOO]- 359.186401 179.0
[M+CH3COO]- 373.202051 184.2
[M+Na-2H]- 335.162866 187.1
[M]+ 314.18765142 176.5
[M]- 314.18874858 176.5
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