CID 42607652

Milletenone

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)OC
InChI
InChI=1S/C18H16O6/c1-21-12-4-5-13(17(8-12)22-2)15(20)9-14(19)11-3-6-16-18(7-11)24-10-23-16/h3-9,19H,10H2,1-2H3/b14-9-
InChIKey
MFEZQKKSZCXUBX-ZROIWOOFSA-N
Compound name
(Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 173.8
[M+Na]+ 351.08392 180.9
[M-H]- 327.08742 181.7
[M+NH4]+ 346.12852 186.9
[M+K]+ 367.05786 180.4
[M+H-H2O]+ 311.09196 167.2
[M+HCOO]- 373.09290 192.1
[M+CH3COO]- 387.10855 205.6
[M+Na-2H]- 349.06937 176.2
[M]+ 328.09415 178.9
[M]- 328.09525 178.9
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.