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Doxepine-A (-2H)

View entire compound with spectra: 1 FTIR, and 3 MS (GC)

Doxepine-A (-2H)
SpectraBase Compound ID BaTTPKPmfdK
InChI InChI=1S/C19H19NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-13H,14H2,1-2H3/b13-7+,17-11-
InChIKey KDNYAVAJGLSVEO-QEBZCZOFSA-N
Mol Weight 277.37 g/mol
Molecular Formula C19H19NO
Exact Mass 277.146664 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CKYoeVAhn5v
Name Doxepine-A (-2H)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 277.146664235 u
Formula C19H19NO
InChI InChI=1S/C19H19NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-13H,14H2,1-2H3/b13-7+,17-11-
InChIKey KDNYAVAJGLSVEO-QEBZCZOFSA-N
Molecular Weight 277.367 g/mol
SMILES C=12\C(C3=C(OCC2=CC=CC1)C=CC=C3)=C\C=C\N(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.913643