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Doxepin-m (oh,2H) ac

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

Doxepin-m (oh,2H) ac
SpectraBase Compound ID EPmwBegbZJT
InChI InChI=1S/C21H25NO3/c1-15(23)25-20-12-6-8-16-14-24-19-11-5-4-9-17(19)18(21(16)20)10-7-13-22(2)3/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3
InChIKey PMHXEAXRFTWQSE-UHFFFAOYSA-N
Mol Weight 339.44 g/mol
Molecular Formula C21H25NO3
Exact Mass 339.183444 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BgeyvARD8L9
Name Doxepin-m (oh,2H) ac
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 339.183443666 u
Formula C21H25NO3
InChI InChI=1S/C21H25NO3/c1-15(23)25-20-12-6-8-16-14-24-19-11-5-4-9-17(19)18(21(16)20)10-7-13-22(2)3/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3
InChIKey PMHXEAXRFTWQSE-UHFFFAOYSA-N
Molecular Weight 339.435 g/mol
SMILES C=12C(C3=C(OCC2=CC=CC1OC(=O)C)C=CC=C3)CCCN(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.812117