CID 3008271

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

Structural Information

Molecular Formula
C18H22O3
SMILES
CCC1=C(C(C(=O)CC1=O)COCC)CC2=CC=CC=C2
InChI
InChI=1S/C18H22O3/c1-3-14-15(10-13-8-6-5-7-9-13)16(12-21-4-2)18(20)11-17(14)19/h5-9,16H,3-4,10-12H2,1-2H3
InChIKey
HKQDOKHEHJGIER-UHFFFAOYSA-N
Compound name
5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1569 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 166.6
[M+Na]+ 309.146118 173.6
[M-H]- 285.149624 173.1
[M+NH4]+ 304.190723 182.7
[M+K]+ 325.120058 169.8
[M+H-H2O]+ 269.154160 159.0
[M+HCOO]- 331.155101 187.8
[M+CH3COO]- 345.170751 203.9
[M+Na-2H]- 307.131566 167.9
[M]+ 286.15635142 168.8
[M]- 286.15744858 168.8
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.