4,4,7,7-Tetramethyl-2-{[3-(trifluoromethyl)benzyl]thio}-4,5,6,7-tetrahydro-1H-1,3-diazepine

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Systematic / IUPAC Name: 4,4,7,7-Tetramethyl-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4,5,6,7-tetrahydro-1H-1,3-diazepine

ID: Reference3898

Other Names: 1H-1,3-Diazepine, 4,5,6,7-tetrahydro-4,4,7,7-tetramethyl-2-({[3-(trifluoromethyl)phenyl]methyl}thio)-

Formula: C17H23F3N2S

Spectral Data

4,4,7,7-Tetramethyl-2-{[3-(trifluoromethyl)benzyl]thio}-4,5,6,7-tetrahydro-1H-1,3-diazepine 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 2/17/2016 8:28:53 AM
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Identificators

InChI InChI=1S/C17H23F3N2S/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
InChI Key BMABFEPTRMRFED-UHFFFAOYSA-N
Canonical SMILES CC1(CCC(N=C(N1)SCC2=CC(=CC=C2)C(F)(F)F)(C)C)C
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Other Names 1H-1,3-Diazepine, 4,5,6,7-tetrahydro-4,4,7,7-tetramethyl-2-({[3-(trifluoromethyl)phenyl]methyl}thio)-

In Other Databases

ChemSpider 2076138
PubChem 2797332