4-[2-({2-Hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)anilino]-4-oxobut-2-enoic acid

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Systematic / IUPAC Name: 4-{[2-({2-Hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}sulfanyl)phenyl]amino}-4-oxo-2-butenoic acid

ID: Reference4384

Other Names: 2-Butenoic acid, 4-{[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)phenyl]amino}-4-oxo-

Formula: C17H16F3N3O4S

Spectral Data

4-[2-({2-Hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)anilino]-4-oxobut-2-enoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/30/2016 1:45:43 PM
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Identificators

InChI InChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27)
InChI Key QIVKDUUHARQRMK-UHFFFAOYSA-N
Canonical SMILES C1=CC=C(C(=C1)NC(=O)C=CC(=O)O)SCC(CN2C=CC(=N2)C(F)(F)F)O
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Other Names 2-Butenoic acid, 4-{[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)phenyl]amino}-4-oxo-

In Other Databases

PubChem 2809236
ChemSpider 2087661