CID 8410

Piperonyl cyclonene

Structural Information

Molecular Formula
C19H24O3
SMILES
CCCCCCC1=CC(=O)CC(C1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C19H24O3/c1-2-3-4-5-6-14-9-16(11-17(20)10-14)15-7-8-18-19(12-15)22-13-21-18/h7-8,10,12,16H,2-6,9,11,13H2,1H3
InChIKey
JBVNWTXRFKZNBQ-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-3-hexylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3329
Patents

300.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 172.6
[M+Na]+ 323.16177 178.5
[M-H]- 299.16527 180.6
[M+NH4]+ 318.20637 188.0
[M+K]+ 339.13571 176.4
[M+H-H2O]+ 283.16981 165.7
[M+HCOO]- 345.17075 190.5
[M+CH3COO]- 359.18640 204.5
[M+Na-2H]- 321.14722 174.8
[M]+ 300.17200 174.6
[M]- 300.17310 174.6
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