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5-phenyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-en-1-yl)-1H-pyrazole
SpectraBase Compound ID 3R5hLmXAOq5
InChI InChI=1S/C13H8F6N2/c14-12(15,16)6-7-21-10(9-4-2-1-3-5-9)8-11(20-21)13(17,18)19/h1-8H/b7-6+
InChIKey GSAVZGYVRBFTEQ-VOTSOKGWSA-N
Mol Weight 306.21 g/mol
Molecular Formula C13H8F6N2
Exact Mass 306.059167 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1CEOdLpqB7h
Name 5-phenyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-en-1-yl)-1H-pyrazole
Appearance White solid
Carrier Gas Helium
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Exact Mass 306.059167244 u
Formula C13H8F6N2
GC Column HP-5MS (30 m x 0.25 mm, film thickness 0.25 micrometer)
InChI InChI=1S/C13H8F6N2/c14-12(15,16)6-7-21-10(9-4-2-1-3-5-9)8-11(20-21)13(17,18)19/h1-8H/b7-6+
InChIKey GSAVZGYVRBFTEQ-VOTSOKGWSA-N
Instrument Name Agilent 6890N-Agilent 5973
Ionization Type EI positive ion
Literature Reference DOI 10.1002/chem.202102840
Molecular Weight 306.211 g/mol
Quality 286
Reported Formula C13H8N2F6
SMILES C1(=CC=CC=C1)C1=CC(=NN1\C=C\C(F)(F)F)C(F)(F)F
SPLASH splash10-014r-2292000000-167784e900e1bb276e2f
Source of Spectrum QE-27-SM31-21 (DOI: 10.1002/chem.202102840)
Thin-Layer Chromatography 0.58 (hexanes/EtOAc, 10:1)
Wiley ID 1904226