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Mesalazine ME2AC @P608

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

Mesalazine ME2AC @P608
SpectraBase Compound ID BGwpnBmleV7
InChI InChI=1S/C12H13NO5/c1-7(14)13-9-4-5-10(12(16)17-3)11(6-9)18-8(2)15/h4-6H,1-3H3,(H,13,14)
InChIKey STQLRWBYYGWCCY-UHFFFAOYSA-N
Mol Weight 251.24 g/mol
Molecular Formula C12H13NO5
Exact Mass 251.079373 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GVd5QjHffOX
Name Mesalazine ME2AC @P608
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.079372518 u
Formula C12H13NO5
InChI InChI=1S/C12H13NO5/c1-7(14)13-9-4-5-10(12(16)17-3)11(6-9)18-8(2)15/h4-6H,1-3H3,(H,13,14)
InChIKey STQLRWBYYGWCCY-UHFFFAOYSA-N
Molecular Weight 251.238 g/mol
SMILES C1(=C(C=C(NC(=O)C)C=C1)OC(=O)C)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964125