| SpectraBase Compound ID | EzBkcbgHDa |
|---|---|
| InChI | InChI=1S/C22H27NO4/c1-15(2)14-27-21-19(25-4)12-17(13-20(21)26-5)10-11-23-22(24)18-9-7-6-8-16(18)3/h6-9,12-13H,1,10-11,14H2,2-5H3,(H,23,24) |
| InChIKey | COOGZBDKLUOTHX-UHFFFAOYSA-N |
| Mol Weight | 369.46 g/mol |
| Molecular Formula | C22H27NO4 |
| Exact Mass | 369.194008 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KpbyneVQ2bV |
|---|---|
| Name | mal 2-Toluoyl |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 369.194008349 u |
| Formula | C22H27NO4 |
| InChI | InChI=1S/C22H27NO4/c1-15(2)14-27-21-19(25-4)12-17(13-20(21)26-5)10-11-23-22(24)18-9-7-6-8-16(18)3/h6-9,12-13H,1,10-11,14H2,2-5H3,(H,23,24) |
| InChIKey | COOGZBDKLUOTHX-UHFFFAOYSA-N |
| Molecular Weight | 369.461 g/mol |
| SMILES | C=1(C(=CC(=CC1OC)CCNC(C=1C(=CC=CC1)C)=O)OC)OCC(=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930189 |