3-BROMOBUTYRONITRILE(20965-20-2) MS
Product Name3-BROMOBUTYRONITRILE
CAS20965-20-2
Molecular FormulaC4H6BrN
Molecular Weight148
InChIInChI=1S/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3
InChIKey MBXSHBIQMDKTEW-UHFFFAOYSA-N
SmilesC(#N)CC(Br)C
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MassMS-IW-5488 3-bromobutyronitrile C4H6BrN (Mass of molecular ion: 147)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 2.3 27.0 14.3 28.0 2.3 37.0 2.4 38.0 3.4 39.0 12.9 40.0 4.9 41.0 71.0 42.0 4.8 51.0 1.0 52.0 4.4 64.0 1.8 66.0 5.1 67.0 6.1 68.0 100.0 69.0 5.8 79.0 1.6 80.0 3.8 81.0 1.7 82.0 3.8 107.0 8.8 109.0 8.1 147.0 17.2 148.0 1.5 149.0 16.8 150.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H6 Br N 0.05 ml : 0.5 ml CDCl3 3-bromobutyronitrile 
Assign. Shift(ppm)
A 4.287 B *1 2.98 C *1 2.97 D 1.828
Hz ppm Int.1729.49 4.328 32 1722.78 4.311 107 1716.80 4.296 209 1710.08 4.279 203 1704.10 4.264 122 1697.39 4.248 36 1191.65 2.982 762 1185.79 2.968 681 1180.79 2.955 25 734.01 1.837 1000 727.05 1.820 963 718.87 1.799 20
in CDCl3
liquid film
