| SpectraBase Spectrum ID |
EaTL0I3j2zm |
| Name |
Citropone-C |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
329.089937201 u |
| Formula |
C17H15NO6 |
| InChI |
InChI=1S/C17H15NO6/c1-8(19)17(23)7-12-10(3-4-14(17)21)16(22)15-11(18-12)5-9(24-2)6-13(15)20/h3-6,20,23H,7H2,1-2H3,(H,18,22) |
| InChIKey |
WZOHXYYDJQQCTP-UHFFFAOYSA-N |
| Molecular Weight |
329.308 g/mol |
| SMILES |
C12=C(NC=3C(C2=O)=C(C=C(OC)C3)O)CC(C(=O)C)(O)C(C=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.842913 |
