CID 3008274

5-benzyl-6-(ethoxymethyl)-4-isopropyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C19H24O3
SMILES
CCOCC1C(=O)CC(=O)C(=C1CC2=CC=CC=C2)C(C)C
InChI
InChI=1S/C19H24O3/c1-4-22-12-16-15(10-14-8-6-5-7-9-14)19(13(2)3)18(21)11-17(16)20/h5-9,13,16H,4,10-12H2,1-3H3
InChIKey
OVBTZMAINYGZBQ-UHFFFAOYSA-N
Compound name
5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.0
[M+Na]+ 323.16177 177.2
[M-H]- 299.16527 177.3
[M+NH4]+ 318.20637 186.4
[M+K]+ 339.13571 173.8
[M+H-H2O]+ 283.16981 163.3
[M+HCOO]- 345.17075 190.8
[M+CH3COO]- 359.18640 207.7
[M+Na-2H]- 321.14722 170.5
[M]+ 300.17200 172.9
[M]- 300.17310 172.9
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.