CID 3008292

5-benzyl-6-butyl-4-ethyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C19H24O2
SMILES
CCCCC1C(=O)CC(=O)C(=C1CC2=CC=CC=C2)CC
InChI
InChI=1S/C19H24O2/c1-3-5-11-16-17(12-14-9-7-6-8-10-14)15(4-2)18(20)13-19(16)21/h6-10,16H,3-5,11-13H2,1-2H3
InChIKey
ATBRHIKWBGYWRS-UHFFFAOYSA-N
Compound name
5-benzyl-6-butyl-4-ethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.184916 167.9
[M+Na]+ 307.166858 174.5
[M-H]- 283.170364 174.2
[M+NH4]+ 302.211463 184.1
[M+K]+ 323.140798 169.9
[M+H-H2O]+ 267.174900 160.3
[M+HCOO]- 329.175841 188.5
[M+CH3COO]- 343.191491 204.8
[M+Na-2H]- 305.152306 168.6
[M]+ 284.17709142 168.9
[M]- 284.17818858 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.