CID 3008209

5-benzyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C17H20O4
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)CC2=CC=CC=C2
InChI
InChI=1S/C17H20O4/c1-12-14(9-13-5-3-2-4-6-13)15(11-21-8-7-18)17(20)10-16(12)19/h2-6,15,18H,7-11H2,1H3
InChIKey
ORTMXAIFHWUCDG-UHFFFAOYSA-N
Compound name
5-benzyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.13617 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 165.7
[M+Na]+ 311.12539 172.5
[M-H]- 287.12889 170.9
[M+NH4]+ 306.16999 180.8
[M+K]+ 327.09933 168.7
[M+H-H2O]+ 271.13343 158.3
[M+HCOO]- 333.13437 185.9
[M+CH3COO]- 347.15002 200.5
[M+Na-2H]- 309.11084 167.1
[M]+ 288.13562 167.1
[M]- 288.13672 167.1
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.