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4H-Pyrane-3-carboxylic acid, 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-, benzyl ester

View entire compound with spectra: 2 NMR, and 1 MS (GC)

4H-Pyrane-3-carboxylic acid, 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-, benzyl ester
SpectraBase Compound ID BJ7x0Iet1xm
InChI InChI=1S/C21H17FN2O3/c1-13-18(21(25)26-12-14-5-3-2-4-6-14)19(17(11-23)20(24)27-13)15-7-9-16(22)10-8-15/h2-10,19H,12,24H2,1H3
InChIKey ZLJMANBOWMVHTF-UHFFFAOYSA-N
Mol Weight 364.38 g/mol
Molecular Formula C21H17FN2O3
Exact Mass 364.122321 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6jhdP9kdcRs
Name 4H-Pyrane-3-carboxylic acid, 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-, benzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 364.122320575 u
Formula C21H17FN2O3
InChI InChI=1S/C21H17FN2O3/c1-13-18(21(25)26-12-14-5-3-2-4-6-14)19(17(11-23)20(24)27-13)15-7-9-16(22)10-8-15/h2-10,19H,12,24H2,1H3
InChIKey ZLJMANBOWMVHTF-UHFFFAOYSA-N
Molecular Weight 364.376 g/mol
SMILES C=1(OC(C)=C(C(C1C#N)C1=CC=C(C=C1)F)C(OCC1=CC=CC=C1)=O)N