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9-Acetyl-2-phenyl-1,5,9-triazacyclotridecan-4-one

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

9-Acetyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
SpectraBase Compound ID JwK737CeXAX
InChI InChI=1S/C18H27N3O2/c1-15(22)21-12-6-5-10-19-17(16-8-3-2-4-9-16)14-18(23)20-11-7-13-21/h2-4,8-9,17,19H,5-7,10-14H2,1H3,(H,20,23)
InChIKey HQNCQVDTHUJBKD-UHFFFAOYSA-N
Mol Weight 317.43 g/mol
Molecular Formula C18H27N3O2
Exact Mass 317.210327 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DdH5JqRowBE
Name 9-Acetyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 317.210327119 u
Formula C18H27N3O2
InChI InChI=1S/C18H27N3O2/c1-15(22)21-12-6-5-10-19-17(16-8-3-2-4-9-16)14-18(23)20-11-7-13-21/h2-4,8-9,17,19H,5-7,10-14H2,1H3,(H,20,23)
InChIKey HQNCQVDTHUJBKD-UHFFFAOYSA-N
Molecular Weight 317.433 g/mol
SMILES C(N1CCCNC(CC(NCCCC1)C1=CC=CC=C1)=O)(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.922186