| SpectraBase Compound ID | JtwjxvUZpUT |
|---|---|
| InChI | InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3 |
| InChIKey | OSNAAKXQIFQLNS-UHFFFAOYSA-N |
| Mol Weight | 138.13 g/mol |
| Molecular Formula | C6H6N2O2 |
| Exact Mass | 138.042927 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | HhWwmqRbiYV |
|---|---|
| Name | Methyltartranonitrile, acetate (ester) |
| 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/c1-5(9)10-6(2,3-7)4-8/h1-2H3 |
| InChIKey | OSNAAKXQIFQLNS-UHFFFAOYSA-N |
| Molecular Weight | 138.126 g/mol |
| SMILES | CC(OC(C#N)(C#N)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.94243 |