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]+ 303.159076 170.3
[M+Na]+ 325.141018 176.6
[M-H]- 301.144524 175.3
[M+NH4]+ 320.185623 184.8
[M+K]+ 341.114958 172.6
[M+H-H2O]+ 285.149060 162.6
[M+HCOO]- 347.150001 190.1
[M+CH3COO]- 361.165651 203.5
[M+Na-2H]- 323.126466 171.1
[M]+ 302.15125142 172.0
[M]- 302.15234858 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.