| SpectraBase Spectrum ID |
EzFurOoMSQr |
| Name |
5-[3-Bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxy-benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
504.035455953 u |
| Formula |
C22H21BrN2O5S |
| InChI |
InChI=1S/C22H21BrN2O5S/c1-12-4-5-15(8-13(12)2)29-6-7-30-19-17(23)10-14(11-18(19)28-3)9-16-20(26)24-22(31)25-21(16)27/h4-5,8-11H,6-7H2,1-3H3,(H2,24,25,26,27,31) |
| InChIKey |
NQTAJNOQVWUJSE-UHFFFAOYSA-N |
| Molecular Weight |
505.383 g/mol |
| SMILES |
C1(C(NC(NC1=O)=S)=O)=CC1=CC(Br)=C(C(=C1)OC)OCCOC=1C=C(C)C(=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.917102 |
![5-[3-Bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxy-benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone](/api/spectrum/EzFurOoMSQr/structure.png?h=300&w=458 "5-[3-Bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxy-benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone")
