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]+ 287.16418 166.6
[M+Na]+ 309.14612 173.6
[M-H]- 285.14962 173.1
[M+NH4]+ 304.19072 182.7
[M+K]+ 325.12006 169.8
[M+H-H2O]+ 269.15416 159.0
[M+HCOO]- 331.15510 187.8
[M+CH3COO]- 345.17075 203.9
[M+Na-2H]- 307.13157 167.9
[M]+ 286.15635 168.8
[M]- 286.15745 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.