| SpectraBase Spectrum ID |
CgZkwBaJ31g |
| Name |
Demethylsuberosin, ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
272.104858991 u |
| Formula |
C16H16O4 |
| InChI |
InChI=1S/C16H16O4/c1-10(2)4-5-12-8-13-6-7-16(18)20-15(13)9-14(12)19-11(3)17/h4,6-9H,5H2,1-3H3 |
| InChIKey |
IMHAUKXQOSWXOL-UHFFFAOYSA-N |
| Molecular Weight |
272.300 g/mol |
| SMILES |
C1(C=CC2=C(O1)C=C(C(=C2)CC=C(C)C)OC(C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.854502 |
