CID 5317271

Eugenone

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC
InChI
InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
InChIKey
ZYRBXTNFHYZHSK-UHFFFAOYSA-N
Compound name
1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

252.09978 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.107056 152.5
[M+Na]+ 275.088998 160.7
[M-H]- 251.092504 156.6
[M+NH4]+ 270.133603 170.0
[M+K]+ 291.062938 160.5
[M+H-H2O]+ 235.097040 146.3
[M+HCOO]- 297.097981 175.2
[M+CH3COO]- 311.113631 197.2
[M+Na-2H]- 273.074446 154.4
[M]+ 252.09923142 159.7
[M]- 252.10032858 159.7
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

patents stripe