2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)acetic acid

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Systematic / IUPAC Name: 2-[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylacetic acid

ID: Reference5976

Other Names: ({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)acetic acid;
2-({[(2H-1,3-Benzodioxol-5-ylmethyl)carbamoyl]methyl}sulfanyl)acetic acid;
Acetic acid, 2-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-

Formula: C12H13NO5S

Spectral Data

2-({2-[(1,3-Benzodioxol-5-ylmethyl)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 9:13:21 AM
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Identificators

InChI InChI=1S/C12H13NO5S/c14-11(5-19-6-12(15)16)13-4-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,14)(H,15,16)
InChI Key JFPVLTFNFLIBDA-UHFFFAOYSA-N
Canonical SMILES C1OC2=C(O1)C=C(C=C2)CNC(=O)CSCC(=O)O
CAS
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Other Names ({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)acetic acid;
2-({[(2H-1,3-Benzodioxol-5-ylmethyl)carbamoyl]methyl}sulfanyl)acetic acid;
Acetic acid, 2-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-

In Other Databases

ChemSpider 2089330
PubChem 2810915