| SpectraBase Compound ID | 4Cqnh97P6LJ |
|---|---|
| InChI | InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17) |
| InChIKey | TUODPMGCCJSJRH-UHFFFAOYSA-N |
| Mol Weight | 256.21 g/mol |
| Molecular Formula | C11H12O7 |
| Exact Mass | 256.058303 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2WrOkbnTWS4 |
|---|---|
| Name | Piscidic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 256.058302719 u |
| Formula | C11H12O7 |
| InChI | InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17) |
| InChIKey | TUODPMGCCJSJRH-UHFFFAOYSA-N |
| SMILES | C1=CC(=CC=C1CC(C(=O)O)(C(C(=O)O)O)O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.8484 |