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3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)selanyl]prop-2-yn-1-yl benzoate
SpectraBase Compound ID LURtZJjSYQq
InChI InChI=1S/C16H7F13O2Se/c17-11(18,13(21,22)15(25,26)27)12(19,20)14(23,24)16(28,29)32-8-4-7-31-10(30)9-5-2-1-3-6-9/h1-3,5-6H,7H2
InChIKey VNFODMGYQBJXFC-UHFFFAOYSA-N
Mol Weight 557.18 g/mol
Molecular Formula C16H7F13O2Se
Exact Mass 557.940368 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID L5mu3Fy12OT
Name 3-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)selanyl]prop-2-yn-1-yl benzoate
Appearance Yellow liquid
Carrier Gas Helium
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Exact Mass 557.940367582 u
Formula C16H7F13O2Se
GC Column HP-5 (30 m x 0.25 mm, film thickness 0.25 micrometer)
InChI InChI=1S/C16H7F13O2Se/c17-11(18,13(21,22)15(25,26)27)12(19,20)14(23,24)16(28,29)32-8-4-7-31-10(30)9-5-2-1-3-6-9/h1-3,5-6H,7H2
InChIKey VNFODMGYQBJXFC-UHFFFAOYSA-N
Instrument Name Agilent HP-5890-Agilent HP-5973
Ionization Type EI
Literature Reference DOI 10.1002/chem.201702028
Molecular Weight 557.181 g/mol
Quality 576
Reported Formula C16H7F13O2Se
SMILES C([Se]C#CCOC(C1=CC=CC=C1)=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
SPLASH splash10-0a4i-1920000000-c55a1e7d03023ad96fc3
Source of Spectrum QE-23-SM7-5h (DOI: 10.1002/chem.201702028)
Wiley ID 1905595