| SpectraBase Compound ID | AAoJSabATeC |
|---|---|
| InChI | InChI=1S/C6H6N2O2/c7-3-4-8-5(9)1-2-6(8)10/h1-2,4H2 |
| InChIKey | JPASFKUKAVEBDD-UHFFFAOYSA-N |
| Mol Weight | 138.13 g/mol |
| Molecular Formula | C6H6N2O2 |
| Exact Mass | 138.042927 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5PYkPsUE0eL |
|---|---|
| Name | Pyrrolidine-1-acetonitrile, 2,5-dioxo- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 138.042927439 u |
| Formula | C6H6N2O2 |
| InChI | InChI=1S/C6H6N2O2/c7-3-4-8-5(9)1-2-6(8)10/h1-2,4H2 |
| InChIKey | JPASFKUKAVEBDD-UHFFFAOYSA-N |
| Molecular Weight | 138.126 g/mol |
| SMILES | C(C#N)N1C(CCC1=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.965417 |