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]+ 285.18492 167.9
[M+Na]+ 307.16686 174.5
[M-H]- 283.17036 174.2
[M+NH4]+ 302.21146 184.1
[M+K]+ 323.14080 169.9
[M+H-H2O]+ 267.17490 160.3
[M+HCOO]- 329.17584 188.5
[M+CH3COO]- 343.19149 204.8
[M+Na-2H]- 305.15231 168.6
[M]+ 284.17709 168.9
[M]- 284.17819 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.