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

7
Patents

314.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 176.3
[M+Na]+ 337.17742 185.5
[M-H]- 313.18092 176.7
[M+NH4]+ 332.22202 193.5
[M+K]+ 353.15136 178.1
[M+H-H2O]+ 297.18546 164.1
[M+HCOO]- 359.18640 179.0
[M+CH3COO]- 373.20205 184.2
[M+Na-2H]- 335.16287 187.1
[M]+ 314.18765 176.5
[M]- 314.18875 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