SpectraBase Compound ID | KA43jTCDf6U |
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InChI | InChI=1S/C12H13NO7/c1-2-19-11(14)7-18-8-12(15)20-10-5-3-9(4-6-10)13(16)17/h3-6H,2,7-8H2,1H3 |
InChIKey | PMTHQAUIUHXPOO-UHFFFAOYSA-N |
Mol Weight | 283.24 g/mol |
Molecular Formula | C12H13NO7 |
Exact Mass | 283.069202 g/mol |
SpectraBase Spectrum ID | ErzV2hUNJQk |
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Name | Diglycolic acid, ethyl 4-nitrophenyl ester |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 283.069201756 u |
Formula | C12H13NO7 |
InChI | InChI=1S/C12H13NO7/c1-2-19-11(14)7-18-8-12(15)20-10-5-3-9(4-6-10)13(16)17/h3-6H,2,7-8H2,1H3 |
InChIKey | PMTHQAUIUHXPOO-UHFFFAOYSA-N |
SMILES | C(COCC(=O)OCC)(=O)OC1=CC=C(C=C1)N(=O)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.970468 |