CID 3008275

5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-isopropyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C21H28O3
SMILES
CCOCC1C(=O)CC(=O)C(=C1CC2=CC(=CC(=C2)C)C)C(C)C
InChI
InChI=1S/C21H28O3/c1-6-24-12-18-17(10-16-8-14(4)7-15(5)9-16)21(13(2)3)20(23)11-19(18)22/h7-9,13,18H,6,10-12H2,1-5H3
InChIKey
GVODQFAPARUNIW-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethylphenyl)methyl]-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

328.20386 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 178.2
[M+Na]+ 351.19308 185.4
[M-H]- 327.19658 185.0
[M+NH4]+ 346.23768 193.1
[M+K]+ 367.16702 181.7
[M+H-H2O]+ 311.20112 170.8
[M+HCOO]- 373.20206 197.4
[M+CH3COO]- 387.21771 216.3
[M+Na-2H]- 349.17853 175.5
[M]+ 328.20331 181.7
[M]- 328.20441 181.7
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.