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(empty object) |
SpectraBase Compound ID | LTRX6vWAJ4v |
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InChI | InChI=1S/C12H7NO5S/c14-9-3-6-11(15)12(7-9)19(18)10-4-1-8(2-5-10)13(16)17/h1-7H |
InChIKey | GXRXHFLXHKQCNS-UHFFFAOYSA-N |
Mol Weight | 277.25 g/mol |
Molecular Formula | C12H7NO5S |
Exact Mass | 277.004493 g/mol |
SpectraBase Spectrum ID | s5utZUJDaE |
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Name | 2-(4-Nitrophenyl)sulfinyl-1,4-benzoquinone |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 277.004493498 u |
Formula | C12H7NO5S |
InChI | InChI=1S/C12H7NO5S/c14-9-3-6-11(15)12(7-9)19(18)10-4-1-8(2-5-10)13(16)17/h1-7H |
InChIKey | GXRXHFLXHKQCNS-UHFFFAOYSA-N |
SMILES | C1(C(=CC(C=C1)=O)S(=O)C=1C=CC(=CC1)N(=O)=O)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.883062 |