| SpectraBase Spectrum ID |
CDq3ZXR04KC |
| Name |
3-Nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-thiochromen-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.135113747 u |
| Formula |
C17H22N2O3S |
| InChI |
InChI=1S/C17H22N2O3S/c1-16(2,3)10-17(4,5)18-13-11-8-6-7-9-12(11)23-15(20)14(13)19(21)22/h6-9,18H,10H2,1-5H3 |
| InChIKey |
CDHBPCMYZCMSBN-UHFFFAOYSA-N |
| Molecular Weight |
334.434 g/mol |
| SMILES |
C1=CC=C2SC(=O)C(N(=O)=O)=C(NC(CC(C)(C)C)(C)C)C2=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835518 |
![3-Nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-thiochromen-2-one](/api/spectrum/CDq3ZXR04KC/structure.png?h=300&w=458 "3-Nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-thiochromen-2-one")
