N-(2,4-DINITROPHENYL)-L-VALINE(1694-97-9) MS
Product NameN-(2,4-DINITROPHENYL)-L-VALINE
CAS1694-97-9
Molecular FormulaC11H13N3O6
Molecular Weight283.24
InChIInChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKey AYLCDVYHZOZQKM-JTQLQIEISA-N
SmilesC(O)(=O)[C@H](C(C)C)NC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
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MassMS-NW-2062 N-(2,4-dinitrophenyl)-L-valine C11H13N3O6 (Mass of molecular ion: 283)
Source Temperature: 220 °C Sample Temperature: 240 °C Direct, 75 eV
12.0 1.6 15.0 3.3 16.0 5.0 17.0 12.7 18.0 56.4 26.0 3.4 27.0 22.0 28.0 23.6 29.0 5.3 30.0 12.2 37.0 1.9 38.0 6.6 39.0 19.9 40.0 5.3 41.0 28.8 42.0 9.6 43.0 54.3 44.0 100.0 45.0 2.0 46.0 1.2 50.0 5.7 51.0 7.9 52.0 12.4 53.0 4.9 54.0 3.7 55.0 7.1 56.0 1.3 57.0 1.4 59.0 1.4 61.0 1.9 62.0 6.7 63.0 21.6 64.0 9.8 65.0 4.9 66.0 4.4 67.0 2.0 68.0 2.7 69.0 2.8 70.0 3.7 71.0 10.2 72.0 2.8 74.0 3.6 75.0 9.7 76.0 7.2 77.0 9.5 78.0 13.4 79.0 5.5 80.0 4.5 81.0 1.0 88.0 2.0 89.0 4.2 90.0 15.3 91.0 8.7 92.0 4.0 93.0 4.1 94.0 2.2 95.0 1.2 102.0 3.3 103.0 5.3 104.0 4.4 105.0 7.8 106.0 4.2 107.0 3.7 108.0 1.1 109.0 1.5 115.0 1.5 116.0 5.7 117.0 9.2 118.0 15.0 119.0 9.0 120.0 4.4 121.0 3.4 122.0 1.0 129.0 1.6 130.0 3.9 131.0 4.6 132.0 5.0 133.0 9.1 134.0 6.5 135.0 2.0 136.0 1.0 137.0 2.3 142.0 1.7 143.0 8.5 144.0 48.8 145.0 9.7 146.0 4.3 147.0 2.9 148.0 2.2 149.0 4.7 150.0 1.1 152.0 1.0 153.0 2.6 156.0 1.9 157.0 8.0 158.0 18.8 159.0 12.9 160.0 15.6 161.0 4.1 162.0 1.5 163.0 5.0 164.0 14.3 165.0 2.1 166.0 3.8 167.0 2.9 170.0 1.6 172.0 1.6 173.0 4.1 174.0 4.2 175.0 9.9 176.0 8.7 177.0 5.4 178.0 2.2 179.0 7.5 180.0 3.3 187.0 2.1 188.0 1.4 189.0 9.8 190.0 76.1 191.0 10.5 192.0 2.5 193.0 7.3 194.0 1.9 195.0 1.4 202.0 1.2 203.0 7.1 204.0 18.8 205.0 44.4 206.0 12.0 207.0 3.1 220.0 1.1 221.0 17.1 222.0 3.4 237.0 3.6 238.0 7.2 240.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H13 N3 O6 0.038 g : 0.5 ml DMSO-d6 N-(2,4-dinitrophenyl)-L-valine 
Assign. Shift(ppm)
A 8.964 B 8.878 C 8.282 D 7.26 E 4.602 F 2.312 G *1 1.067 J *1 0.980
Hz ppm Int.3586.73 8.975 214 3578.64 8.955 224 3549.80 8.883 687 3547.06 8.876 710 3316.50 8.299 203 3313.90 8.293 202 3307.04 8.275 222 3304.29 8.268 221 2905.43 7.270 398 2895.66 7.246 381 1845.55 4.618 174 1841.28 4.608 184 1837.62 4.599 187 1833.34 4.588 184 935.82 2.342 35 933.38 2.336 74 929.11 2.325 81 926.51 2.319 107 922.39 2.308 109 919.80 2.302 87 915.53 2.291 82 913.09 2.285 42 908.66 2.274 33 429.84 1.076 1000 422.97 1.059 983 414.12 1.037 34 413.36 1.035 35 395.20 0.989 944 388.34 0.972 928 378.72 0.948 32
in DMSO-d6
KBr disc
nujol mull
