| SpectraBase Spectrum ID |
KTfZ7I0CSR9 |
| Name |
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, 2-propynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
230.057908798 u |
| Formula |
C13H10O4 |
| InChI |
InChI=1S/C13H10O4/c1-2-7-15-13(14)6-4-10-3-5-11-12(8-10)17-9-16-11/h1,3-6,8H,7,9H2/b6-4+ |
| InChIKey |
CNHMQLPXGCFPBA-GQCTYLIASA-N |
| Molecular Weight |
230.219 g/mol |
| SMILES |
C1(=CC=C2C(=C1)OCO2)\C=C\C(OCC#C)=O |
| Spectrum/Structure Validation Score (Raman) |
0.910703 |
