Mesotrione

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Systematic / IUPAC Name: 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

ID: Reference71

Other Names: 2-[(4-Methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione;
Tenacity;
Callisto

Formula: C14H13NO7S

Class: Pesticides/Herbicides

Spectral Data

Mesotrione 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 LTQ Orbitrap XL; Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 2
No. of Spectra 2234
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 1/15/2015 1:01:36 PM
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Identificators

InChI InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChI Key KPUREKXXPHOJQT-UHFFFAOYSA-N
Canonical SMILES CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]
CAS 104206828
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Other Names 2-[(4-Methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione;
Tenacity;
Callisto

In Other Databases

ChemSpider 153301
ChEMBL CHEMBL1873440
ChEBI CHEBI:38321
ChemIDPlus 104206828
PubChem 175967
Wikipedia Mesotrione