| SpectraBase Compound ID | LTj54X1yybg |
|---|---|
| InChI | InChI=1S/C12H17NO/c1-3-7-11(14)12(13-2)10-8-5-4-6-9-10/h4-6,8-9,12-13H,3,7H2,1-2H3 |
| InChIKey | ILGRTMNCRBDXBI-UHFFFAOYSA-N |
| Mol Weight | 191.27 g/mol |
| Molecular Formula | C12H17NO |
| Exact Mass | 191.131014 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8eme4Po9BRT |
|---|---|
| Name | Isopentedrone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 191.131014170 u |
| Formula | C12H17NO |
| InChI | InChI=1S/C12H17NO/c1-3-7-11(14)12(13-2)10-8-5-4-6-9-10/h4-6,8-9,12-13H,3,7H2,1-2H3 |
| InChIKey | ILGRTMNCRBDXBI-UHFFFAOYSA-N |
| Molecular Weight | 191.274 g/mol |
| SMILES | C1(=CC=CC=C1)C(C(CCC)=O)NC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955433 |