| SpectraBase Compound ID | 5zhIXyjvAU3 |
|---|---|
| InChI | InChI=1S/C12H14N2O6/c1-7(2)8(3)20-12(15)9-4-10(13(16)17)6-11(5-9)14(18)19/h4-8H,1-3H3 |
| InChIKey | XOORMJSSSMWQQQ-UHFFFAOYSA-N |
| Mol Weight | 282.25 g/mol |
| Molecular Formula | C12H14N2O6 |
| Exact Mass | 282.085186 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6QDEsaEyhlO |
|---|---|
| Name | 3-Methylbutan-2-yl 3,5-dinitrobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 282.085186173 u |
| Formula | C12H14N2O6 |
| InChI | InChI=1S/C12H14N2O6/c1-7(2)8(3)20-12(15)9-4-10(13(16)17)6-11(5-9)14(18)19/h4-8H,1-3H3 |
| InChIKey | XOORMJSSSMWQQQ-UHFFFAOYSA-N |
| SMILES | C1(=CC(=CC(=C1)N(=O)=O)N(=O)=O)C(=O)OC(C(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971413 |