4-Cyano-4-(thiobenzoylthio)pentanoic acid

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Systematic / IUPAC Name: 4-(Benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid

ID: Reference2894

Other Names: 4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid;
4-Cyano-4-[(phenylcarbonothioyl)sulfanyl] pentanoic acid;
Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]-

Formula: C13H13NO2S2

Class: Extractables/Leachables

Spectral Data

4-Cyano-4-(thiobenzoylthio)pentanoic 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 4
No. of Spectra 448
Tandem Spectra MS1, MS2
Ionization Methods ESI; APCI
Analyzers FT
Last Modification 3/17/2016 11:51:13 AM
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Identificators

InChI InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChI Key YNKQCPNHMVAWHN-UHFFFAOYSA-N
Canonical SMILES CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1
CAS 201611929
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Other Names 4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid;
4-Cyano-4-[(phenylcarbonothioyl)sulfanyl] pentanoic acid;
Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]-

In Other Databases

ChemSpider 8097398
PubChem 9921763