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3,4-dihydro-3-oxo-2H-1,4-benzothiazine-2-acetic acid, ethyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

3,4-dihydro-3-oxo-2H-1,4-benzothiazine-2-acetic acid, ethyl ester
SpectraBase Compound ID IVOBJqmpSzL
InChI InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
InChIKey RLTFSIFTPSJBLB-UHFFFAOYSA-N
Mol Weight 251.3 g/mol
Molecular Formula C12H13NO3S
Exact Mass 251.061614 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 4jB8QMy9n96
Name 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-2-acetic acid, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.061614454 u
Formula C12H13NO3S
InChI InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
InChIKey RLTFSIFTPSJBLB-UHFFFAOYSA-N
Molecular Weight 251.300 g/mol
SMILES N1C=2C=CC=CC2SC(C1=O)CC(OCC)=O
Spectrum/Structure Validation Score (Raman) 0.86785