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3,4,5-Trimethoxybenzoic acid cyano(3,4,5-trimethoxyphenyl)methyl ester

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

3,4,5-Trimethoxybenzoic acid cyano(3,4,5-trimethoxyphenyl)methyl ester
SpectraBase Compound ID 1WJD45QcfIA
InChI InChI=1S/C21H23NO8/c1-24-14-7-12(8-15(25-2)19(14)28-5)18(11-22)30-21(23)13-9-16(26-3)20(29-6)17(10-13)27-4/h7-10,18H,1-6H3
InChIKey AQDYGKZNVPXAPH-UHFFFAOYSA-N
Mol Weight 417.41 g/mol
Molecular Formula C21H23NO8
Exact Mass 417.142367 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LHYgdGEmEcS
Name 3,4,5-Trimethoxybenzoic acid cyano(3,4,5-trimethoxyphenyl)methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 417.142366697 u
Formula C21H23NO8
InChI InChI=1S/C21H23NO8/c1-24-14-7-12(8-15(25-2)19(14)28-5)18(11-22)30-21(23)13-9-16(26-3)20(29-6)17(10-13)27-4/h7-10,18H,1-6H3
InChIKey AQDYGKZNVPXAPH-UHFFFAOYSA-N
Molecular Weight 417.414 g/mol
SMILES C(C=1C=C(OC)C(=C(C1)OC)OC)(OC(C1=CC(OC)=C(C(=C1)OC)OC)C#N)=O