5-(1,3-Benzodioxol-5-yl)-3-[(2-{[3-(trifluoromethyl)benzyl]thio}ethyl)amino]cyclohex-2-en-1-one

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Systematic / IUPAC Name: 5-(1,3-Benzodioxol-5-yl)-3-[(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)amino]-2-cyclohexen-1-one

ID: Reference6018

Other Names: 2-Cyclohexen-1-one, 5-(1,3-benzodioxol-5-yl)-3-{[2-({[3-(trifluoromethyl)phenyl]methyl}thio)ethyl]amino}- ;
5-(1,3-Benzodioxol-5-yl)-3-(2-{[3-(trifluoromethyl)phenyl]methylsulfanyl}ethylamino)cyclohex-2-en-1-one

Formula: C23H22F3NO3S

Spectral Data

5-(1,3-Benzodioxol-5-yl)-3-[(2-{[3-(trifluoromethyl)benzyl]thio}ethyl)amino]cyclohex-2-en-1-one 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 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/18/2016 6:42:57 AM
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Identificators

InChI InChI=1S/C23H22F3NO3S/c24-23(25,26)18-3-1-2-15(8-18)13-31-7-6-27-19-9-17(10-20(28)12-19)16-4-5-21-22(11-16)30-14-29-21/h1-5,8,11-12,17,27H,6-7,9-10,13-14H2
InChI Key VACBLZYETQTWCE-UHFFFAOYSA-N
Canonical SMILES C1C(CC(=O)C=C1NCCSCC2=CC(=CC=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
CAS
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Other Names 2-Cyclohexen-1-one, 5-(1,3-benzodioxol-5-yl)-3-{[2-({[3-(trifluoromethyl)phenyl]methyl}thio)ethyl]amino}- ;
5-(1,3-Benzodioxol-5-yl)-3-(2-{[3-(trifluoromethyl)phenyl]methylsulfanyl}ethylamino)cyclohex-2-en-1-one

In Other Databases

PubChem 2742065
ChemSpider 2023606