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Crotamiton-M (di-HO-) 2AC

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

Crotamiton-M (di-HO-) 2AC
SpectraBase Compound ID JdtbhuM1CnD
InChI InChI=1S/C17H21NO5/c1-13-7-4-5-8-16(13)18(10-12-23-15(3)20)17(21)9-6-11-22-14(2)19/h4-9H,10-12H2,1-3H3/b9-6+
InChIKey RGKMLMSKUFIPNM-RMKNXTFCSA-N
Mol Weight 319.36 g/mol
Molecular Formula C17H21NO5
Exact Mass 319.141973 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KPOaGzgeRzb
Name Crotamiton-m (di-ho-) 2ac P1026
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 319.141972775 u
Formula C17H21NO5
InChI InChI=1S/C17H21NO5/c1-13-7-4-5-8-16(13)18(10-12-23-15(3)20)17(21)9-6-11-22-14(2)19/h4-9H,10-12H2,1-3H3/b9-6+
InChIKey RGKMLMSKUFIPNM-RMKNXTFCSA-N
Molecular Weight 319.357 g/mol
SMILES C=1C=CC(N(C(\C=C\COC(=O)C)=O)CCOC(=O)C)=C(C)C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.858191