| SpectraBase Compound ID | BEu0e5rAACp |
|---|---|
| InChI | InChI=1S/C13H10O4/c1-7-6-10(15)12-9(13(7)16)4-3-5-11(12)17-8(2)14/h3-6H,1-2H3 |
| InChIKey | XMTPGQSIIYIYDD-UHFFFAOYSA-N |
| Mol Weight | 230.22 g/mol |
| Molecular Formula | C13H10O4 |
| Exact Mass | 230.057909 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FTIa85LuCOr |
|---|---|
| Name | Plumbagin, o-acetyl- |
| 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/c1-7-6-10(15)12-9(13(7)16)4-3-5-11(12)17-8(2)14/h3-6H,1-2H3 |
| InChIKey | XMTPGQSIIYIYDD-UHFFFAOYSA-N |
| Molecular Weight | 230.219 g/mol |
| SMILES | C1=CC(OC(C)=O)=C2C(=C1)C(C(C)=CC2=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.826525 |