Pyrithiobac

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Systematic / IUPAC Name: 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)sulfanyl]benzoic acid

ID: Reference2316

Other Names: 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid;
2-Chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid;
Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-

Formula: C13H11ClN2O4S

Class: Pesticides/Herbicides

Spectral Data

Pyrithiobac 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 Orbitrap ID-X with ETD_Cal Gateshead ; Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 5
No. of Spectra 3380
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 2/23/2015 10:31:06 AM
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Identificators

InChI InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChI Key QEGVVEOAVNHRAA-UHFFFAOYSA-N
Canonical SMILES COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC
CAS 123342938
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Other Names 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid;
2-Chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid;
Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-

In Other Databases

PubChem 91781
ChemSpider 82878
ChEMBL CHEMBL2251593
ChemIDPlus 123343168