| SpectraBase Spectrum ID |
4qfpxSEan8m |
| Name |
Agomelatine-m (ho-aryl-) 2ac P1174 |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.141972775 u |
| Formula |
C19H21NO5 |
| InChI |
InChI=1S/C19H21NO5/c1-12(21)20(13(2)22)9-8-15-6-5-7-17-18(15)10-16(24-4)11-19(17)25-14(3)23/h5-7,10-11H,8-9H2,1-4H3 |
| InChIKey |
KBMRVVVQQSYTPL-UHFFFAOYSA-N |
| Molecular Weight |
343.379 g/mol |
| SMILES |
C1(=CC2=C(C(OC(C)=O)=C1)C=CC=C2CCN(C(=O)C)C(C)=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846919 |
