CID 3008273

4-cyclohexene-1,3-dione, 5-[(3,5-dimethylphenyl)methyl]-6-[(2-hydroxyethoxy)methyl]-4-(1-methylethyl)-

Structural Information

Molecular Formula
C21H28O4
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)CC(=O)C2COCCO)C(C)C)C
InChI
InChI=1S/C21H28O4/c1-13(2)21-17(10-16-8-14(3)7-15(4)9-16)18(12-25-6-5-22)19(23)11-20(21)24/h7-9,13,18,22H,5-6,10-12H2,1-4H3
InChIKey
LSTWIBDNKGXFRW-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethylphenyl)methyl]-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 182.3
[M+Na]+ 367.18798 188.8
[M-H]- 343.19148 187.6
[M+NH4]+ 362.23258 195.7
[M+K]+ 383.16192 185.0
[M+H-H2O]+ 327.19602 174.8
[M+HCOO]- 389.19696 200.0
[M+CH3COO]- 403.21261 216.0
[M+Na-2H]- 365.17343 179.1
[M]+ 344.19821 185.3
[M]- 344.19931 185.3
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.