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Penbutolol-A (CH2O,-H2O)

View entire compound with spectra: 1 NMR, 1 FTIR, and 4 MS (GC)

Penbutolol-A (CH2O,-H2O)
SpectraBase Compound ID 6ZUJvKlyltW
InChI InChI=1S/C19H29NO2/c1-19(2,3)20-12-16(22-14-20)13-21-18-11-7-6-10-17(18)15-8-4-5-9-15/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3
InChIKey DAPWZKQHDPYJPN-UHFFFAOYSA-N
Mol Weight 303.45 g/mol
Molecular Formula C19H29NO2
Exact Mass 303.219829 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7NVwNG4zJ3E
Name Penbutolol-A (CH2O,-H2O)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 303.219829176 u
Formula C19H29NO2
InChI InChI=1S/C19H29NO2/c1-19(2,3)20-12-16(22-14-20)13-21-18-11-7-6-10-17(18)15-8-4-5-9-15/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3
InChIKey DAPWZKQHDPYJPN-UHFFFAOYSA-N
SMILES C=1(C(OCC2CN(C(C)(C)C)CO2)=CC=CC1)C1CCCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.899673