| SpectraBase Spectrum ID |
A6QEYsjzFzr |
| Name |
1H-Pyrido[2,1-B]benzothiazole-3,4-dicarboxylic acid, 2-methyl-1-oxo-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.051443692 u |
| Formula |
C16H13NO5S |
| InChI |
InChI=1S/C16H13NO5S/c1-8-11(15(19)21-2)12(16(20)22-3)14-17(13(8)18)9-6-4-5-7-10(9)23-14/h4-7H,1-3H3 |
| InChIKey |
YPSGITQFASSJQM-UHFFFAOYSA-N |
| Molecular Weight |
331.342 g/mol |
| SMILES |
C1=2N(C(=O)C(=C(C2C(=O)OC)C(=O)OC)C)C2=CC=CC=C2S1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957517 |
![1H-Pyrido[2,1-b]benzothiazole-3,4-dicarboxylic acid, 2-methyl-1-oxo-, dimethyl ester](/api/spectrum/A6QEYsjzFzr/structure.png?h=300&w=458 "1H-Pyrido[2,1-b]benzothiazole-3,4-dicarboxylic acid, 2-methyl-1-oxo-, dimethyl ester")
