Tetrabutylammonium thiocyanate(3674-54-2) IR1
Product NameTetrabutylammonium thiocyanate
CAS3674-54-2
Molecular FormulaC17H36N2S
Molecular Weight300.55
InChIInChI=1S/C16H36N.CHNS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3/h5-16H2,1-4H3;3H/q+1;/p-1
InChIKey RSHBFZCIFFBTEW-UHFFFAOYSA-M
Smiles[N+](CCCC)(CCCC)(CCCC)CCCC.C([S-])#N
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MassMS-IW-1336 tetrabutylammonium thiocyanate C17H36N2S (Mass of molecular ion: 300)
Source Temperature: 200 °C Sample Temperature: 190 °C Direct, 75 eV
27.0 6.5 28.0 3.8 29.0 24.5 30.0 7.0 39.0 4.5 41.0 30.6 42.0 6.5 43.0 4.3 44.0 8.4 45.0 1.1 55.0 5.4 56.0 6.3 57.0 21.4 58.0 7.8 59.0 1.9 60.0 1.2 68.0 2.1 70.0 1.6 72.0 1.6 84.0 3.3 86.0 3.3 87.0 2.2 98.0 4.1 100.0 50.3 101.0 3.6 114.0 1.5 115.0 5.3 128.0 1.1 140.0 1.6 142.0 100.0 143.0 10.5 184.0 1.1 185.0 6.2 186.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H36 N2 S 0.031 g : 0.5 ml CDCl3 tetrabutylammonium thiocyanate 
Assign. Shift(ppm)
A 3.362 B 1.711 C 1.482 D 1.028
Hz ppm Int.1352.17 3.384 180 1346.92 3.371 108 1343.63 3.363 137 1340.82 3.355 102 1335.08 3.341 188 700.32 1.753 41 692.99 1.734 89 688.23 1.723 88 684.20 1.712 129 680.42 1.703 90 676.51 1.693 109 668.46 1.673 55 610.72 1.529 34 603.27 1.510 130 595.83 1.491 221 588.50 1.473 219 581.18 1.455 125 573.85 1.436 32 417.97 1.046 505 410.64 1.028 1000 403.20 1.009 442
in CDCl3
KBr disc
nujol mull
