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Apothesine in kbr

View entire compound with spectra: 1 NMR, and 1 Raman

Apothesine in kbr
SpectraBase Compound ID 1KeNZa1YEQB
InChI InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKey CHLMFHKZCVSJIJ-VAWYXSNFSA-N
Mol Weight 261.36 g/mol
Molecular Formula C16H23NO2
Exact Mass 261.172879 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID FxM6fTb3jLf
Name Apothesine in kbr
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 261.172878983 u
Formula C16H23NO2
InChI InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKey CHLMFHKZCVSJIJ-VAWYXSNFSA-N
Molecular Weight 261.365 g/mol
SMILES C1(\C=C\C(OCCCN(CC)CC)=O)=CC=CC=C1
Spectrum/Structure Validation Score (Raman) 0.739127