| SpectraBase Compound ID | 7qZEbaIeEVl |
|---|---|
| InChI | InChI=1S/C7H8N2O2.O/c1-5-2-3-6(9(10)11)4-7(5)8;/h2-4H,8H2,1H3; |
| InChIKey | KGJZEYJOLGJTQI-UHFFFAOYSA-N |
| Mol Weight | 168.152 g/mol |
| Molecular Formula | C7H8N2O3 |
| Exact Mass | 168.053492 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | GalHJVRovkA |
|---|---|
| Name | 2-Methyl-5-nitroaniline hydrate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 168.053492123 u |
| Formula | C7H8N2O3 |
| InChI | InChI=1S/C7H8N2O2.O/c1-5-2-3-6(9(10)11)4-7(5)8;/h2-4H,8H2,1H3; |
| InChIKey | KGJZEYJOLGJTQI-UHFFFAOYSA-N |
| Molecular Weight | 168.152 g/mol |
| Nominal Mass | 168 u |
| SMILES | CC1=C(N)C=C(C=C1)[N+](=O)[O-].[O] |
| Spectrum/Structure Validation Score (Raman) | 0.960299 |