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2H-Pyran-3-carbonitrile, 2-(1,3-benzodioxol-5-yl)tetrahydro-6-methoxy-3-[(phenylmethyl)amino]-, (2.alpha.,3.beta.,6.beta.)-

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

2H-Pyran-3-carbonitrile, 2-(1,3-benzodioxol-5-yl)tetrahydro-6-methoxy-3-[(phenylmethyl)amino]-, (2.alpha.,3.beta.,6.beta.)-
SpectraBase Compound ID eNL0IH3rCV
InChI InChI=1S/C21H22N2O4/c1-24-19-9-10-21(13-22,23-12-15-5-3-2-4-6-15)20(27-19)16-7-8-17-18(11-16)26-14-25-17/h2-8,11,19-20,23H,9-10,12,14H2,1H3/t19-,20+,21-/m0/s1
InChIKey LUVJUQBZVORFNB-HBMCJLEFSA-N
Mol Weight 366.42 g/mol
Molecular Formula C21H22N2O4
Exact Mass 366.157957 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IvudHVTjJPt
Name 2H-Pyran-3-carbonitrile, 2-(1,3-benzodioxol-5-yl)tetrahydro-6-methoxy-3-[(phenylmethyl)amino]-, (2.alpha.,3.beta.,6.beta.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 366.157957192 u
Formula C21H22N2O4
InChI InChI=1S/C21H22N2O4/c1-24-19-9-10-21(13-22,23-12-15-5-3-2-4-6-15)20(27-19)16-7-8-17-18(11-16)26-14-25-17/h2-8,11,19-20,23H,9-10,12,14H2,1H3/t19-,20+,21-/m0/s1
InChIKey LUVJUQBZVORFNB-HBMCJLEFSA-N
Molecular Weight 366.417 g/mol
SMILES [C@@]1([C@](O[C@@](CC1)(OC)[H])(C=1C=C2OCOC2=CC1)[H])(C#N)NCC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.923688