1-CYANOACETYLPIPERIDINE(15029-30-8) MS
Product Name1-CYANOACETYLPIPERIDINE
CAS15029-30-8
Molecular FormulaC8H12N2O
Molecular Weight152.19
InChIInChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
InChIKey ANLQHFYDQPMDJY-UHFFFAOYSA-N
SmilesN1(CCCCC1)C(=O)CC#N
-
MassMS-IW-0013 3-piperidinoglyoxylonitrile C8H12N2O (Mass of molecular ion: 152)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.2 17.0 1.5 18.0 7.4 26.0 1.9 27.0 12.9 28.0 19.3 29.0 11.6 30.0 11.2 39.0 11.9 40.0 12.5 41.0 54.5 42.0 28.3 43.0 17.0 44.0 22.4 45.0 1.3 51.0 1.1 52.0 1.3 53.0 3.9 54.0 8.2 55.0 19.2 56.0 41.9 57.0 12.7 58.0 1.2 67.0 8.6 68.0 29.4 69.0 55.9 70.0 19.0 71.0 1.4 72.0 2.2 73.0 2.5 80.0 3.6 81.0 3.0 82.0 22.4 83.0 37.0 84.0 40.9 85.0 5.1 86.0 1.2 95.0 2.7 96.0 3.6 97.0 20.9 98.0 4.0 108.0 1.3 109.0 23.5 110.0 23.8 111.0 7.3 112.0 25.6 113.0 1.8 123.0 10.7 124.0 3.8 125.0 5.5 137.0 6.1 151.0 19.5 152.0 100.0 153.0 12.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C8 H12 N2 O 0.033 g : 0.5 ml CDCl3 3-piperidinoglyoxylonitrile 
Assign. Shift(ppm)
A 3.570 B 3.524 C 3.394 D *1 1.68 E *1 1.65 F 1.586 ASSIGNED BY C-H AND H-H COSY.
Hz ppm Int.1432.50 3.585 174 1426.88 3.571 192 1421.39 3.557 164 1413.45 3.537 41 1408.45 3.525 1000 1403.20 3.512 36 1361.82 3.408 146 1355.83 3.393 174 1351.32 3.382 129 679.57 1.701 45 677.00 1.694 59 675.17 1.690 75 672.00 1.682 114 667.72 1.671 210 665.16 1.665 258 663.45 1.661 218 659.06 1.650 131 651.73 1.631 66 648.19 1.622 48 644.53 1.613 61 642.58 1.608 57 639.16 1.600 105 633.42 1.585 130 628.42 1.573 88 622.44 1.558 39
in CDCl3
KBr disc
nujol mull
