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L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, propyl ester

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L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, propyl ester
SpectraBase Compound ID 42ZuYi1fugu
InChI InChI=1S/C15H20ClNO4/c1-2-9-20-14(18)13(17-15(19)21-10-8-16)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)
InChIKey HOZHFNIVCYZHJY-UHFFFAOYSA-N
Mol Weight 313.78 g/mol
Molecular Formula C15H20ClNO4
Exact Mass 313.108086 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BOhPiTfM0MS
Name L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 313.108085824 u
Formula C15H20ClNO4
InChI InChI=1S/C15H20ClNO4/c1-2-9-20-14(18)13(17-15(19)21-10-8-16)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)
InChIKey HOZHFNIVCYZHJY-UHFFFAOYSA-N
Molecular Weight 313.781 g/mol
SMILES C1=CC=C(C=C1)CC(NC(OCCCl)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.970226