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1H-1,3-Diazepine-5-carboxylic acid, hexahydro-4-methyl-2-oxo-, ethyl ester

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

1H-1,3-Diazepine-5-carboxylic acid, hexahydro-4-methyl-2-oxo-, ethyl ester
SpectraBase Compound ID 4TSq1VxrA8n
InChI InChI=1S/C9H16N2O3/c1-3-14-8(12)7-4-5-10-9(13)11-6(7)2/h6-7H,3-5H2,1-2H3,(H2,10,11,13)
InChIKey LHWKSHJHKCSBIH-UHFFFAOYSA-N
Mol Weight 200.24 g/mol
Molecular Formula C9H16N2O3
Exact Mass 200.116092 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HnjkbNRYOuG
Name 1H-1,3-Diazepine-5-carboxylic acid, hexahydro-4-methyl-2-oxo-, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 200.116092380 u
Formula C9H16N2O3
InChI InChI=1S/C9H16N2O3/c1-3-14-8(12)7-4-5-10-9(13)11-6(7)2/h6-7H,3-5H2,1-2H3,(H2,10,11,13)
InChIKey LHWKSHJHKCSBIH-UHFFFAOYSA-N
Molecular Weight 200.238 g/mol
SMILES C1(NC(C(CCN1)C(=O)OCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.882754