2-[2-({5-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}amino)-2-oxoethoxy]acetic acid

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Systematic / IUPAC Name: [2-({3-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}amino)-2-oxoethoxy]acetic acid

ID: Reference7012

Other Names: Acetic acid, 2-{2-[(3-{[(4-chlorophenyl)methyl]thio}-1H-1,2,4-triazol-5-yl)amino]-2-oxoethoxy}-

Formula: C13H13ClN4O4S

Spectral Data

2-[2-({5-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}amino)-2-oxoethoxy]acetic 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 2
No. of Spectra 238
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/21/2017 8:48:08 AM
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Identificators

InChI InChI=1S/C13H13ClN4O4S/c14-9-3-1-8(2-4-9)7-23-13-16-12(17-18-13)15-10(19)5-22-6-11(20)21/h1-4H,5-7H2,(H,20,21)(H2,15,16,17,18,19)
InChI Key DRRSZFJOPVKOFC-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC=C1CSC2=NNC(=N2)NC(=O)COCC(=O)O)Cl
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Other Names Acetic acid, 2-{2-[(3-{[(4-chlorophenyl)methyl]thio}-1H-1,2,4-triazol-5-yl)amino]-2-oxoethoxy}-

In Other Databases

PubChem 2815547
ChemSpider 2093911