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2-(6-Iodanyl-1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)ethanone

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

2-(6-Iodanyl-1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
SpectraBase Compound ID 1yXfFgbf8r5
InChI InChI=1S/C18H17IO6/c1-21-16-6-11(7-17(22-2)18(16)23-3)13(20)4-10-5-14-15(8-12(10)19)25-9-24-14/h5-8H,4,9H2,1-3H3
InChIKey QUXFOOWYLGLYBO-UHFFFAOYSA-N
Mol Weight 456.23 g/mol
Molecular Formula C18H17IO6
Exact Mass 456.006983 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J79h0mPkN61
Name 2-(6-Iodanyl-1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
Comments Computed using HOSE algorithm
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Exact Mass 456.006983261 u
Formula C18H17IO6
InChI InChI=1S/C18H17IO6/c1-21-16-6-11(7-17(22-2)18(16)23-3)13(20)4-10-5-14-15(8-12(10)19)25-9-24-14/h5-8H,4,9H2,1-3H3
InChIKey QUXFOOWYLGLYBO-UHFFFAOYSA-N
Molecular Weight 456.232 g/mol
SMILES C1(=C(C=C(C=C1OC)C(CC1=C(C=C2C(=C1)OCO2)I)=O)OC)OC