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2-METHYL-2-BUTENENITRILE(4403-61-6) MS
Product Name2-METHYL-2-BUTENENITRILE
CAS4403-61-6
Molecular FormulaC5H7N
Molecular Weight81.12
InChIInChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3
InChIKey IHXNSHZBFXGOJM-UHFFFAOYSA-N
SmilesC(#N)C(C)=CC
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MassMS-IW-9169 2-methyl-2-butenenitrile C5H7N (Mass of molecular ion: 81)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.8 26.0 10.0 27.0 28.7 28.0 29.1 29.0 5.5 37.0 6.3 38.0 8.3 39.0 49.9 40.0 5.9 41.0 82.3 42.0 7.3 43.0 1.0 49.0 2.3 50.0 8.4 51.0 12.7 52.0 19.8 53.0 38.8 54.0 100.0 55.0 9.8 56.0 5.0 63.0 2.2 64.0 5.5 65.0 3.5 66.0 38.2 67.0 4.4 69.0 1.1 75.0 1.6 76.0 1.3 77.0 3.4 78.0 3.6 79.0 9.4 80.0 21.3 81.0 58.6 82.0 4.5 84.0 2.7 91.0 2.5 93.0 3.4 108.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H7 N 0.05 ml : 0.5 ml CDCl3 2-methyl-2-butenenitrile 
Assign. Shift(ppm)
A 6.233 B 1.959 C 1.928
Hz ppm Int.2501.95 6.261 63 2500.61 6.258 68 2499.02 6.254 35 2496.58 6.247 73 2495.12 6.244 201 2493.77 6.240 186 2492.19 6.236 73 2489.87 6.231 78 2488.40 6.227 191 2486.82 6.223 191 2485.35 6.219 72 2481.45 6.210 63 2479.98 6.206 65 788.94 1.975 271 787.35 1.971 669 785.77 1.967 727 784.18 1.963 354 781.98 1.957 196 780.40 1.953 513 778.81 1.949 688 777.47 1.946 380 773.56 1.936 428 772.22 1.933 921 770.63 1.929 1000 768.92 1.924 694 767.33 1.921 255