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Phenadoxone

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

Phenadoxone
SpectraBase Compound ID JNHcjdOLaWZ
InChI InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3
InChIKey LOXCOAXRHYDLOW-UHFFFAOYSA-N
Mol Weight 351.49 g/mol
Molecular Formula C23H29NO2
Exact Mass 351.219829 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7NDbvZX5Brz
Name Phenadoxone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 351.219829176 u
Formula C23H29NO2
InChI InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3
InChIKey LOXCOAXRHYDLOW-UHFFFAOYSA-N
Molecular Weight 351.490 g/mol
SMILES C(C(C(CC)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)N1CCOCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964597