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2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl ester
SpectraBase Compound ID 9gD1FoSjgw4
InChI InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-5-10(2)7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKey BVWIYLDDGGMWEJ-XYOKQWHBSA-N
Mol Weight 215.25 g/mol
Molecular Formula C13H13NO2
Exact Mass 215.094629 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID K5BjPRLurNX
Name 2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 215.094628661 u
Formula C13H13NO2
InChI InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-5-10(2)7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKey BVWIYLDDGGMWEJ-XYOKQWHBSA-N
Molecular Weight 215.252 g/mol
SMILES CC1=CC=CC(=C1)\C=C/(C#N)C(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.950078