| SpectraBase Spectrum ID |
3jPs6Jy8abx |
| Name |
Scopoletin, o-trifluoroacetyl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
288.024557809 u |
| Formula |
C12H7F3O5 |
| InChI |
InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3 |
| InChIKey |
XHIACJDQFMGLNV-UHFFFAOYSA-N |
| Molecular Weight |
288.178 g/mol |
| SMILES |
C12=CC(OC)=C(C=C2OC(C=C1)=O)OC(C(F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.85004 |
