| SpectraBase Compound ID | 315KdLkNR94 |
|---|---|
| InChI | InChI=1S/C12H13NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8H,2-4H2,1H3 |
| InChIKey | ONYGGMPQUGWDMY-UHFFFAOYSA-N |
| Mol Weight | 187.24 g/mol |
| Molecular Formula | C12H13NO |
| Exact Mass | 187.099714 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4vmaqjuI1Ys |
|---|---|
| Name | 5-oxo-5-(p-Tolyl)pentanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 187.099714042 u |
| Formula | C12H13NO |
| InChI | InChI=1S/C12H13NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8H,2-4H2,1H3 |
| InChIKey | ONYGGMPQUGWDMY-UHFFFAOYSA-N |
| Molecular Weight | 187.242 g/mol |
| SMILES | C=1C(C(CCCC#N)=O)=CC=C(C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.953097 |