2-({2-[Benzyl(2-cyanoethyl)amino]-2-oxoethyl}sulfanyl)acetic acid

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Systematic / IUPAC Name: 2-[2-[Benzyl(2-cyanoethyl)amino]-2-oxoethyl]sulfanylacetic acid

ID: Reference5992

Other Names: Acetic acid, 2-({2-[(2-cyanoethyl)(phenylmethyl)amino]-2-oxoethyl}thio)-

Formula: C14H16N2O3S

Spectral Data

2-({2-[Benzyl(2-cyanoethyl)amino]-2-oxoethyl}sulfanyl)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 1
No. of Spectra 117
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/15/2016 1:21:31 PM
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Identificators

InChI InChI=1S/C14H16N2O3S/c15-7-4-8-16(9-12-5-2-1-3-6-12)13(17)10-20-11-14(18)19/h1-3,5-6H,4,8-11H2,(H,18,19)
InChI Key YZPYRUSOXMMHQD-UHFFFAOYSA-N
Canonical SMILES C1=CC=C(C=C1)CN(CCC#N)C(=O)CSCC(=O)O
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Other Names Acetic acid, 2-({2-[(2-cyanoethyl)(phenylmethyl)amino]-2-oxoethyl}thio)-

In Other Databases

PubChem 2813039
ChemSpider 2091442