2-benzamido-3-methylbutanoic acid(2901-80-6) MS
Product Name2-benzamido-3-methylbutanoic acid
CAS2901-80-6
Molecular FormulaC12H15NO3
Molecular Weight221.25
InChIInChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey MIYQNOPLWKCHED-JTQLQIEISA-N
SmilesC(O)(=O)[C@H](C(C)C)NC(=O)C1=CC=CC=C1
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MassMS-NW-2360 N-benzoyl-DL-valine C12H15NO3 (Mass of molecular ion: 221)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.0 18.0 5.1 27.0 2.8 28.0 2.4 39.0 2.5 41.0 3.2 43.0 5.5 50.0 2.8 51.0 9.9 76.0 2.2 77.0 35.3 78.0 2.9 103.0 1.1 104.0 2.3 105.0 100.0 106.0 12.6 121.0 1.4 122.0 18.4 123.0 1.5 133.0 6.7 134.0 1.1 144.0 1.2 161.0 24.0 162.0 3.5 176.0 11.2 177.0 2.9 179.0 4.3 203.0 1.7 221.0 2.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C12 H15 N O3 saturated in CDCl3 N-benzoyl-DL-valine 
Assign. Shift(ppm)
A 9. B 7.807 C 7.521 D 7.450 E 6.72 F 4.810 G 2.354 J *1 1.051 K *1 1.025 J(E,F)=8.5HZ. J(F,G)=4.7HZ. 90MHZ : HSP-04-705
Hz ppm Int.3127.29 7.826 54 3125.31 7.821 289 3124.08 7.818 398 3122.56 7.814 212 3119.05 7.805 122 3117.07 7.800 484 3115.69 7.797 372 3016.51 7.548 46 3015.29 7.545 91 3013.92 7.542 61 3010.25 7.533 65 3007.97 7.527 252 3005.68 7.521 91 3001.86 7.512 130 3000.49 7.508 228 2999.11 7.505 126 2985.99 7.472 72 2984.01 7.467 358 2982.64 7.464 170 2980.19 7.458 46 2977.75 7.451 264 2976.38 7.448 507 2970.89 7.434 84 2969.21 7.430 208 2968.14 7.427 136 2691.35 6.735 101 2682.65 6.713 105 1929.17 4.828 140 1926.88 4.822 39 1924.44 4.816 150 1920.62 4.806 146 1915.89 4.794 139 951.54 2.381 34 949.71 2.377 68 944.82 2.365 74 942.84 2.360 97 937.96 2.347 96 935.97 2.342 77 931.09 2.330 71 928.96 2.325 36 430.30 1.077 38 423.74 1.061 927 416.87 1.044 940 413.21 1.034 1000 406.34 1.017 940
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1H NMR 89.56 MHz C12 H15 N O3 0.050 g : 0.5 ml CDCl3 N-benzoyl-DL-valine Assign. Shift(ppm)
A 11.27 B 7.796 C 7.54 to 7.33 D 6.82 E 4.801 F 2.34 G *1 1.034 J *1 1.013 400MHZ : HSP-41-796
Hz ppm Int.1011.29 11.292 190 1007.87 11.254 201 703.76 7.858 233 701.97 7.838 288 698.80 7.803 205 696.84 7.781 299 694.10 7.751 410 692.31 7.731 91 690.69 7.713 56 675.22 7.540 103 673.08 7.516 174 670.35 7.485 669 668.90 7.469 578 665.99 7.437 218 663.00 7.403 309 659.58 7.365 94 658.13 7.349 95 655.91 7.324 51 654.11 7.304 53 615.58 6.874 132 612.33 6.838 52 610.45 6.817 52 607.03 6.778 146 436.56 4.875 182 431.86 4.823 193 430.24 4.804 49 428.02 4.780 169 423.23 4.726 171 219.18 2.448 59 218.84 2.444 59 214.14 2.392 73 213.28 2.382 70 212.08 2.369 87 207.13 2.313 94 206.19 2.303 72 205.33 2.293 77 200.55 2.240 72 95.96 1.072 976 93.91 1.049 1000 89.12 0.996 913 87.07 0.973 893 82.80 0.925 83 79.90 0.893 52 79.55 0.889 49
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
