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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.101976	173.8
[M+Na]+	351.083918	180.9
[M-H]-	327.087424	181.7
[M+NH4]+	346.128523	186.9
[M+K]+	367.057858	180.4
[M+H-H2O]+	311.091960	167.2
[M+HCOO]-	373.092901	192.1
[M+CH3COO]-	387.108551	205.6
[M+Na-2H]-	349.069366	176.2
[M]+	328.09415142	178.9
[M]-	328.09524858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.