| SpectraBase Compound ID | 8AtNcQc1I8U |
|---|---|
| InChI | InChI=1S/C11H8N2O2/c1-8(6-12)15-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,1H3 |
| InChIKey | VWBPAXHZCUQDAE-UHFFFAOYSA-N |
| Mol Weight | 200.2 g/mol |
| Molecular Formula | C11H8N2O2 |
| Exact Mass | 200.058578 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | YJhV0emCQ6 |
|---|---|
| Name | 1-Cyanoethyl 4-cyanobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.058577504 u |
| Formula | C11H8N2O2 |
| InChI | InChI=1S/C11H8N2O2/c1-8(6-12)15-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,1H3 |
| InChIKey | VWBPAXHZCUQDAE-UHFFFAOYSA-N |
| Molecular Weight | 200.197 g/mol |
| SMILES | C(OC(C#N)C)(C=1C=CC(C#N)=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.919342 |