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3-(6-Chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

3-(6-Chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid
SpectraBase Compound ID GE3vWpTYAWA
InChI InChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey WCRDDKVERFEJQC-UHFFFAOYSA-N
Mol Weight 253.64 g/mol
Molecular Formula C11H8ClNO4
Exact Mass 253.014185 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FGPyBBJINxy
Name 3-(6-Chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 253.014185438 u
Formula C11H8ClNO4
InChI InChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey WCRDDKVERFEJQC-UHFFFAOYSA-N
Molecular Weight 253.641 g/mol
SMILES C12=C(N=C(CCC(O)=O)C(O2)=O)C=C(C=C1)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.903547