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1H-Pyrrole-2,3,4-tricarboxylic acid, 5-(4-cyanophenyl)-, triethyl ester

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

1H-Pyrrole-2,3,4-tricarboxylic acid, 5-(4-cyanophenyl)-, triethyl ester
SpectraBase Compound ID EoRcFZP2xeG
InChI InChI=1S/C20H20N2O6/c1-4-26-18(23)14-15(19(24)27-5-2)17(20(25)28-6-3)22-16(14)13-9-7-12(11-21)8-10-13/h7-10,22H,4-6H2,1-3H3
InChIKey JCIWKZHZPLXIQX-UHFFFAOYSA-N
Mol Weight 384.39 g/mol
Molecular Formula C20H20N2O6
Exact Mass 384.132136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F3tFlCrMG8d
Name 1H-Pyrrole-2,3,4-tricarboxylic acid, 5-(4-cyanophenyl)-, triethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 384.132136366 u
Formula C20H20N2O6
InChI InChI=1S/C20H20N2O6/c1-4-26-18(23)14-15(19(24)27-5-2)17(20(25)28-6-3)22-16(14)13-9-7-12(11-21)8-10-13/h7-10,22H,4-6H2,1-3H3
InChIKey JCIWKZHZPLXIQX-UHFFFAOYSA-N
Molecular Weight 384.388 g/mol
SMILES C=1(C(=C(C=2C=CC(C#N)=CC2)NC1C(=O)OCC)C(=O)OCC)C(=O)OCC