| SpectraBase Compound ID | CXM5LsXeFTV |
|---|---|
| InChI | InChI=1S/C9H9N3O/c1-11-9(13)12-8-5-3-2-4-7(8)6-10/h2-5H,1H3,(H2,11,12,13) |
| InChIKey | SSRIQDQBMLVSHY-UHFFFAOYSA-N |
| Mol Weight | 175.19 g/mol |
| Molecular Formula | C9H9N3O |
| Exact Mass | 175.074562 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Kz3d0fByAMq |
|---|---|
| Name | 2-(3-Methylureido)-benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.074561921 u |
| Formula | C9H9N3O |
| InChI | InChI=1S/C9H9N3O/c1-11-9(13)12-8-5-3-2-4-7(8)6-10/h2-5H,1H3,(H2,11,12,13) |
| InChIKey | SSRIQDQBMLVSHY-UHFFFAOYSA-N |
| Molecular Weight | 175.191 g/mol |
| SMILES | C(NC=1C(C#N)=CC=CC1)(=O)NC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.933898 |