| SpectraBase Compound ID | ElXNTxKyVEv |
|---|---|
| InChI | InChI=1S/C9H6O4/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3H,4H2,(H,10,11) |
| InChIKey | VBNXTCQFKJLUEQ-UHFFFAOYSA-N |
| Mol Weight | 178.14 g/mol |
| Molecular Formula | C9H6O4 |
| Exact Mass | 178.026609 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LZ11ZrMWzYv |
|---|---|
| Name | 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.026608669 u |
| Formula | C9H6O4 |
| InChI | InChI=1S/C9H6O4/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3H,4H2,(H,10,11) |
| InChIKey | VBNXTCQFKJLUEQ-UHFFFAOYSA-N |
| Molecular Weight | 178.143 g/mol |
| SMILES | C(O)(=O)C1=CC=CC2=C1COC2=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977125 |