(N-BUTYLAMINO)ACETONITRILE(3010-04-6) MS
Product Name(N-BUTYLAMINO)ACETONITRILE
CAS3010-04-6
Molecular FormulaC6H12N2
Molecular Weight112.17
InChIInChI=1S/C6H12N2/c1-2-3-5-8-6-4-7/h8H,2-3,5-6H2,1H3
InChIKey SPMMZKAWNAKPJM-UHFFFAOYSA-N
SmilesC(#N)CNCCCC
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MassMS-NW-5830 (butylamino)acetonitrile C6H12N2 (Mass of molecular ion: 112)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 4.0 18.0 1.0 26.0 3.0 27.0 21.0 28.0 8.5 29.0 12.9 30.0 15.3 39.0 5.3 40.0 2.4 41.0 13.8 42.0 54.0 43.0 23.1 44.0 5.2 54.0 1.3 55.0 3.0 56.0 6.0 57.0 6.0 69.0 100.0 70.0 5.9 84.0 18.4 85.0 1.2 108.0 1.1 112.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 N2 0.04 ml : 0.5 ml CDCl3 (butylamino)acetonitrile 
Assign. Shift(ppm)
A 3.592 B 2.73 C 1.73 to 1.09 D 0.93
Hz ppm Int.321.75 3.593 1000 251.56 2.809 71 249.94 2.791 44 244.69 2.733 189 241.00 2.691 35 240.38 2.685 33 237.88 2.657 111 141.44 1.580 35 140.75 1.572 37 139.75 1.561 41 139.06 1.553 47 137.50 1.536 54 134.25 1.499 111 133.13 1.487 108 132.75 1.483 107 131.06 1.464 147 130.00 1.452 194 127.69 1.426 152 126.75 1.416 174 125.31 1.400 133 124.06 1.386 133 121.56 1.358 98 119.13 1.331 68 118.00 1.318 77 115.56 1.291 48 112.31 1.255 50 110.19 1.231 31 106.31 1.188 31 90.75 1.014 99 89.88 1.004 167 87.63 0.979 84 85.75 0.958 77 83.44 0.932 386 80.31 0.897 106 77.38 0.865 68 76.06 0.850 70 74.19 0.829 42 73.69 0.823 38
in CDCl3
liquid film
