| SpectraBase Spectrum ID |
JPmyoH5Xaa0 |
| Name |
2,6-Cycloheptadiene-1-propanoic acid, 1-carboxy-.alpha.-oxo- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.068473481 u |
| Formula |
C11H12O5 |
| InChI |
InChI=1S/C11H12O5/c12-8(9(13)14)7-11(10(15)16)5-3-1-2-4-6-11/h3-6H,1-2,7H2,(H,13,14)(H,15,16) |
| InChIKey |
VAMGOIYPXVBFFN-UHFFFAOYSA-N |
| Molecular Weight |
224.212 g/mol |
| SMILES |
C1(C(=O)O)(CC(C(=O)O)=O)C=CCCC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.958633 |
