| SpectraBase Compound ID | IeujkB8lsXq |
|---|---|
| InChI | InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27) |
| InChIKey | XAJFCGSSMHQTIO-UHFFFAOYSA-N |
| Mol Weight | 355.35 g/mol |
| Molecular Formula | C21H13N3O3 |
| Exact Mass | 355.095691 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | LTJhAVmVr6 |
|---|---|
| Name | Pityriacitrin B |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.095691288 u |
| Formula | C21H13N3O3 |
| InChI | InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27) |
| InChIKey | XAJFCGSSMHQTIO-UHFFFAOYSA-N |
| Molecular Weight | 355.353 g/mol |
| SMILES | C=1(C2=C(C=3C=CC=CC3N2)C=C(N1)C(=O)O)C(C1=CNC2=C1C=CC=C2)=O |