INT FORMAZAN(7781-49-9) MS
Product NameINT FORMAZAN
CAS7781-49-9
Molecular FormulaC19H14IN5O2
Molecular Weight471.25
InChIInChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)21-23-19(14-4-2-1-3-5-14)24-22-17-10-12-18(13-11-17)25(26)27/h1-13,22H
InChIKey FVFWUNAWQMROIF-UHFFFAOYSA-N
SmilesC(=NNC1=CC=C([N+]([O-])=O)C=C1)(N=NC1=CC=C(I)C=C1)C1=CC=CC=C1
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MassMS-NW-9117 5-(p-iodophenyl)-1-(p-nitrophenyl)-3-phenylformazan C19H14IN5O2 (Mass of molecular ion: 471)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 1.6 18.0 9.0 27.0 1.9 28.0 14.9 29.0 1.1 30.0 82.6 37.0 1.6 38.0 4.3 39.0 14.0 40.0 1.4 41.0 3.6 43.0 1.1 50.0 17.2 51.0 14.6 52.0 8.2 53.0 3.2 57.0 1.0 58.0 1.4 62.0 4.3 63.0 29.5 64.0 27.7 65.0 18.7 66.0 2.4 74.0 4.9 75.0 8.4 76.0 42.4 77.0 36.3 78.0 4.6 79.0 4.9 80.0 3.8 81.0 1.7 83.0 1.0 88.0 3.0 89.0 5.0 90.0 39.9 91.0 52.9 92.0 21.1 93.0 3.0 102.0 1.6 103.0 28.4 104.0 18.8 105.0 21.1 106.0 3.8 107.0 3.7 108.0 3.4 115.0 1.5 118.0 1.1 120.0 1.1 121.0 2.9 122.0 4.1 123.0 2.3 127.0 2.0 128.0 2.5 136.0 3.7 137.0 21.2 138.0 8.7 139.0 6.1 140.0 4.5 141.0 1.0 145.0 2.5 150.0 1.5 151.0 1.8 152.0 2.2 153.0 1.2 154.0 1.4 160.0 1.4 163.0 2.9 164.0 4.0 165.0 8.9 166.0 16.6 167.0 11.7 168.0 2.3 178.0 1.2 179.0 5.0 180.0 1.7 181.0 1.5 182.0 1.8 183.0 1.6 191.0 6.9 192.0 4.3 193.0 11.2 194.0 100.0 195.0 17.0 196.0 1.6 203.0 16.7 204.0 8.8 209.0 2.5 210.0 1.8 211.0 1.3 212.0 2.0 217.0 26.9 218.0 90.7 219.0 25.3 220.0 2.1 223.0 10.2 224.0 1.8 225.0 1.9 231.0 3.5 235.5 1.9 239.0 19.3 240.0 61.8 241.0 23.0 242.0 3.5 249.0 5.1 256.0 3.5 268.0 1.8 292.0 1.0 294.0 1.7 306.0 4.3 307.0 1.3 310.0 4.7 320.0 37.0 321.0 6.8 322.0 1.4 324.0 1.8 330.0 11.2 337.0 1.6 339.0 1.1 340.0 10.6 341.0 1.6 342.0 1.2 345.0 1.0 349.0 2.1 353.0 1.0 362.0 1.1 421.0 1.9 441.0 1.4 442.0 1.1 443.0 15.9 444.0 3.5 471.0 24.0 472.0 5.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C19 H14 I N5 O2 saturated in DMSO-d6 5-(p-iodophenyl)-1-(p-nitrophenyl)-3-phenylformazan 
Assign. Shift(ppm)
A 12.7 B 8.245 C 8.018 D 7.892 E 7.777 F 7.672 G 7.48 to 7.43 ASSIGNED BY C-H AND H-H COSY.
Hz ppm Int.3257.62 8.152 164 3256.88 8.150 146 3255.97 8.148 127 3255.05 8.145 127 3250.47 8.134 126 3249.01 8.130 159 3224.65 8.069 122 3214.21 8.043 126 3209.44 8.031 594 3205.96 8.022 272 3205.60 8.022 270 3201.02 8.010 757 3181.79 7.962 146 3163.47 7.916 164 3157.79 7.902 719 3153.58 7.891 331 3153.03 7.890 332 3149.73 7.882 573 3144.97 7.870 174 3142.59 7.864 122 3119.51 7.806 128 3118.96 7.805 137 3117.31 7.801 175 3111.82 7.787 577 3111.45 7.786 580 3108.15 7.778 369 3104.67 7.769 635 3100.28 7.758 169 3098.99 7.755 137 3096.98 7.750 132 3096.43 7.748 131 3095.33 7.746 143 3094.41 7.743 125 3089.10 7.730 122 3088.55 7.729 142 3088.00 7.727 136 3087.64 7.726 131 3070.60 7.684 605 3066.57 7.674 289 3066.02 7.672 286 3061.81 7.662 606 3054.67 7.644 135 3053.94 7.642 130 3053.57 7.641 132 3052.65 7.639 136 3052.29 7.638 140 3051.74 7.637 143 3051.19 7.635 143 3050.64 7.634 140 3050.09 7.632 127 3044.78 7.619 136 3044.23 7.618 137 3043.68 7.616 130 3043.31 7.615 128 3042.21 7.613 125 3041.66 7.611 123 3041.11 7.610 125 3039.46 7.606 123 3038.92 7.604 127 3038.37 7.603 127 3037.45 7.601 128 3037.08 7.600 127 3036.35 7.598 126 3035.98 7.597 122 3035.25 7.595 123 3034.89 7.594 122 3033.42 7.591 126 3033.05 7.590 130 3032.69 7.589 123 3032.14 7.587 126 3000.27 7.508 123 2999.53 7.506 125 2997.15 7.500 199 2995.14 7.495 249 2994.59 7.494 252 2992.21 7.488 310 2991.84 7.487 312 2991.29 7.485 312 2986.16 7.472 711 2979.02 7.455 1000 2974.81 7.444 353 2973.16 7.440 309 2972.79 7.439 305 2967.66 7.426 140 2966.56 7.423 159 2965.10 7.420 122
in DMSO-d6
KBr disc
nujol mull
