1-PHENYL-3-THIOSEMICARBAZIDE(645-48-7) MS
Product Name1-PHENYL-3-THIOSEMICARBAZIDE
CAS645-48-7
Molecular FormulaC7H9N3S
Molecular Weight167.23
InChIInChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
InChIKey JDXKTOBMLZLCSB-UHFFFAOYSA-N
SmilesN(C(N)=S)NC1=CC=CC=C1
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MassMS-NW-2425 1-phenyl(thiosemicarbazide) C7H9N3S (Mass of molecular ion: 167)
Source Temperature: 260 °C Sample Temperature: 160 °C Direct, 75 eV
13.0 1.9 16.0 1.1 17.0 1.3 18.0 5.9 26.0 1.8 27.0 5.4 28.0 14.0 29.0 3.2 32.0 9.1 33.0 4.5 34.0 9.8 37.0 3.1 38.0 6.5 39.0 20.5 40.0 4.9 41.0 6.8 42.0 28.3 43.0 11.4 45.0 1.1 46.5 2.7 48.0 1.1 50.0 7.0 51.0 18.6 52.0 7.3 53.0 3.0 54.0 3.5 58.0 1.5 59.0 11.9 60.0 25.0 61.0 2.6 62.0 4.3 63.0 7.3 64.0 7.4 65.0 38.1 66.0 32.5 67.0 4.2 74.0 2.1 75.0 1.6 76.0 5.5 77.0 41.6 78.0 17.3 79.0 7.2 80.0 4.9 81.0 2.2 90.0 1.0 91.0 19.1 92.0 41.7 93.0 100.0 94.0 7.6 97.0 1.1 105.0 6.6 106.0 4.6 107.0 11.2 108.0 61.1 109.0 4.7 110.0 5.1 124.0 1.2 125.0 6.2 131.0 2.7 133.0 5.2 150.0 6.8 167.0 66.7 168.0 6.3 169.0 3.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H9 N3 S 0.041 g : 0.5 ml DMSO-d6 1-phenyl(thiosemicarbazide) 
Assign. Shift(ppm)
A *1 9.28 B *1 7.91 C *2 7.79 D *2 7.45 E 7.184 F 6.774 G 6.667
Hz ppm Int.3710.94 9.286 670 3160.71 7.909 664 3113.25 7.790 275 2988.59 7.479 301 2879.03 7.204 559 2877.20 7.200 248 2871.55 7.186 850 2870.48 7.183 870 2863.16 7.165 665 2714.23 6.792 288 2706.91 6.774 512 2699.58 6.755 246 2669.53 6.680 815 2668.46 6.677 1000 2660.83 6.658 934 2659.91 6.656 777
KBr disc
nujol mull
