| SpectraBase Spectrum ID |
7rCZzn3ORFG |
| Name |
Graphislactone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.045151214 u |
| Formula |
C16H13ClO5 |
| InChI |
InChI=1S/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3 |
| InChIKey |
CQEQTGQGSHCEQL-UHFFFAOYSA-N |
| Molecular Weight |
320.728 g/mol |
| SMILES |
C1=2C(OC3=C(C2C=C(C=C1O)OC)C(=C(C(OC)=C3)Cl)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.892955 |
