CID 3008269

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

Structural Information

Molecular Formula
C18H22O4
SMILES
CCC1=C(C(C(=O)CC1=O)COCCO)CC2=CC=CC=C2
InChI
InChI=1S/C18H22O4/c1-2-14-15(10-13-6-4-3-5-7-13)16(12-22-9-8-19)18(21)11-17(14)20/h3-7,16,19H,2,8-12H2,1H3
InChIKey
GOROGCYMNHDWRH-UHFFFAOYSA-N
Compound name
5-benzyl-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

302.1518 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 170.3
[M+Na]+ 325.14102 176.6
[M-H]- 301.14452 175.3
[M+NH4]+ 320.18562 184.8
[M+K]+ 341.11496 172.6
[M+H-H2O]+ 285.14906 162.6
[M+HCOO]- 347.15000 190.1
[M+CH3COO]- 361.16565 203.5
[M+Na-2H]- 323.12647 171.1
[M]+ 302.15125 172.0
[M]- 302.15235 172.0
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.