CID 3008291

4-cyclohexene-1,3-dione, 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethyl-

Structural Information

Molecular Formula
C20H26O3
SMILES
CCC1=C(C(C(=O)CC1=O)COCC)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C20H26O3/c1-5-16-17(10-15-8-13(3)7-14(4)9-15)18(12-23-6-2)20(22)11-19(16)21/h7-9,18H,5-6,10-12H2,1-4H3
InChIKey
AFLOPNUGPQHWOJ-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 174.2
[M+Na]+ 337.17742 182.1
[M-H]- 313.18092 181.1
[M+NH4]+ 332.22202 189.7
[M+K]+ 353.15136 178.1
[M+H-H2O]+ 297.18546 166.7
[M+HCOO]- 359.18640 194.6
[M+CH3COO]- 373.20205 212.4
[M+Na-2H]- 335.16287 173.1
[M]+ 314.18765 177.9
[M]- 314.18875 177.9
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.