| SpectraBase Compound ID | E22cdX86QW7 |
|---|---|
| InChI | InChI=1S/C7H4ClN3O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,1H3 |
| InChIKey | ZXJVKHVKSYEZCW-UHFFFAOYSA-N |
| Mol Weight | 261.58 g/mol |
| Molecular Formula | C7H4ClN3O6 |
| Exact Mass | 260.978863 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 5ufjyYhvLMo |
|---|---|
| Name | 3-Chloro-2,4,6-trinitrotoluene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 260.978862555 u |
| Formula | C7H4ClN3O6 |
| InChI | InChI=1S/C7H4ClN3O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,1H3 |
| InChIKey | ZXJVKHVKSYEZCW-UHFFFAOYSA-N |
| Molecular Weight | 261.577 g/mol |
| SMILES | N(=O)(=O)C=1C(=C(C(=C(C1)N(=O)=O)Cl)N(=O)=O)C |
| Spectrum/Structure Validation Score (Raman) | 0.920477 |