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3-[(4S)-2-keto-4-phenyl-1,5-diazonan-1-yl]propionitrile

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

3-[(4S)-2-keto-4-phenyl-1,5-diazonan-1-yl]propionitrile
SpectraBase Compound ID AVh1v2wZEPN
InChI InChI=1S/C16H21N3O/c17-9-6-12-19-11-5-4-10-18-15(13-16(19)20)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,10-13H2/t15-/m0/s1
InChIKey PPKCINMWZAHTDN-HNNXBMFYSA-N
Mol Weight 271.36 g/mol
Molecular Formula C16H21N3O
Exact Mass 271.168462 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LDlLFuxezSE
Name 3-[(4S)-2-Keto-4-phenyl-1,5-diazonan-1-yl]propionitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 271.168462307 u
Formula C16H21N3O
InChI InChI=1S/C16H21N3O/c17-9-6-12-19-11-5-4-10-18-15(13-16(19)20)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,10-13H2/t15-/m0/s1
InChIKey PPKCINMWZAHTDN-HNNXBMFYSA-N
SMILES C1(C[C@](NCCCCN1CCC#N)(C=1C=CC=CC1)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.900679