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Acenocoumarol-M (acetamido-) ME

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

Acenocoumarol-M (acetamido-) ME
SpectraBase Compound ID 5c3AtjZFB5L
InChI InChI=1S/C22H21NO5/c1-13(24)12-18(15-8-10-16(11-9-15)23-14(2)25)20-21(27-3)17-6-4-5-7-19(17)28-22(20)26/h4-11,18H,12H2,1-3H3,(H,23,25)
InChIKey ZOGVLAUUXRVUCM-UHFFFAOYSA-N
Mol Weight 379.41 g/mol
Molecular Formula C22H21NO5
Exact Mass 379.141973 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 87Ac1LAIeL5
Name Acenocoumarol-m (acetamido-) me P1350
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 379.141972775 u
Formula C22H21NO5
InChI InChI=1S/C22H21NO5/c1-13(24)12-18(15-8-10-16(11-9-15)23-14(2)25)20-21(27-3)17-6-4-5-7-19(17)28-22(20)26/h4-11,18H,12H2,1-3H3,(H,23,25)
InChIKey ZOGVLAUUXRVUCM-UHFFFAOYSA-N
Molecular Weight 379.412 g/mol
SMILES C1(=C(C=2C=CC=CC2OC1=O)OC)C(C1=CC=C(NC(=O)C)C=C1)CC(=O)C