| SpectraBase Spectrum ID |
AcayRzYbAVw |
| Name |
Isothiocyanic acid, 2-(p-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
309.045964389 u |
| Formula |
C17H11NO3S |
| InChI |
InChI=1S/C17H11NO3S/c1-20-12-8-6-11(7-9-12)17-15(18-10-22)16(19)13-4-2-3-5-14(13)21-17/h2-9H,1H3 |
| InChIKey |
GPQKYYWHAHZFSU-UHFFFAOYSA-N |
| Molecular Weight |
309.339 g/mol |
| SMILES |
C=12C=CC=CC1OC(=C(C2=O)N=C=S)C=1C=CC(=CC1)OC |
| Spectrum/Structure Validation Score (Raman) |
0.991549 |
