| SpectraBase Spectrum ID |
K8DgbRKeGLZ |
| Name |
Isothiocyanic acid, 2-(p-methoxyphenyl)-6-methyl-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 |
323.061614454 u |
| Formula |
C18H13NO3S |
| InChI |
InChI=1S/C18H13NO3S/c1-11-3-8-15-14(9-11)17(20)16(19-10-23)18(22-15)12-4-6-13(21-2)7-5-12/h3-9H,1-2H3 |
| InChIKey |
KGHXBGPZRZPQJI-UHFFFAOYSA-N |
| Molecular Weight |
323.366 g/mol |
| SMILES |
C=12C=C(C=CC1OC(=C(C2=O)N=C=S)C=1C=CC(=CC1)OC)C |
| Spectrum/Structure Validation Score (Raman) |
0.991372 |
