CID 3008270

5-[(3,5-dimethylphenyl)methyl]-4-ethyl-6-(2-hydroxyethoxymethyl)cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C20H26O4
SMILES
CCC1=C(C(C(=O)CC1=O)COCCO)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C20H26O4/c1-4-16-17(10-15-8-13(2)7-14(3)9-15)18(12-24-6-5-21)20(23)11-19(16)22/h7-9,18,21H,4-6,10-12H2,1-3H3
InChIKey
IHULNYQQPJUXDA-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethylphenyl)methyl]-4-ethyl-6-(2-hydroxyethoxymethyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1831 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 178.2
[M+Na]+ 353.17232 185.4
[M-H]- 329.17582 183.6
[M+NH4]+ 348.21692 192.2
[M+K]+ 369.14626 181.2
[M+H-H2O]+ 313.18036 170.7
[M+HCOO]- 375.18130 197.2
[M+CH3COO]- 389.19695 212.1
[M+Na-2H]- 351.15777 176.6
[M]+ 330.18255 181.4
[M]- 330.18365 181.4
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.