Glyoxal dithiosemicarbazone(1072-12-4) IR1
Product NameGlyoxal dithiosemicarbazone
CAS1072-12-4
Molecular FormulaC4H8N6S2
Molecular Weight204.28
InChIInChI=1S/C4H8N6S2/c5-3(11)9-7-1-2-8-10-4(6)12/h1-2H,(H3,5,9,11)(H3,6,10,12)
InChIKey BZKLDUBXTMDNMW-UHFFFAOYSA-N
SmilesC(=NNC(N)=S)C=NNC(N)=S
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MassMS-NW-7433 glyoxal di(thiosemicarbazone) C4H8N6S2 (Mass of molecular ion: 204)
Source Temperature: 180 °C Sample Temperature: 230 °C Direct, 75 eV
12.0 2.1 13.0 2.6 14.0 2.2 15.0 3.4 16.0 62.0 17.0 86.6 18.0 14.3 25.0 1.3 26.0 8.7 27.0 28.4 28.0 50.1 29.0 7.8 29.5 3.3 30.0 6.0 31.0 5.9 32.0 58.4 33.0 18.0 34.0 31.9 35.0 1.2 36.0 2.0 38.0 4.3 39.0 4.3 40.0 9.9 41.0 14.5 42.0 36.9 43.0 56.1 44.0 21.3 45.0 16.7 46.0 6.7 47.0 6.8 48.0 3.8 51.0 1.2 52.0 2.9 53.0 3.8 54.0 2.0 55.0 3.4 56.0 6.1 57.0 11.4 58.0 24.7 59.0 100.0 60.0 65.6 61.0 6.8 62.0 3.4 64.0 7.0 67.0 2.4 68.0 3.2 69.0 6.5 70.0 4.4 71.0 2.8 72.0 3.3 73.0 4.3 74.0 28.4 75.0 3.9 76.0 59.6 77.0 3.4 78.0 6.0 82.0 1.2 83.0 1.5 84.0 4.8 85.0 13.3 86.0 2.8 87.0 1.4 91.0 13.0 93.0 1.0 96.0 1.2 98.0 1.0 99.0 1.5 100.0 4.3 101.0 20.4 102.0 14.8 103.0 9.0 104.0 1.1 111.0 1.4 112.0 4.4 113.0 10.6 114.0 2.0 115.0 10.2 116.0 7.5 117.0 2.1 118.0 1.0 126.0 2.6 127.0 2.4 128.0 10.7 129.0 12.3 130.0 2.4 131.0 1.7 132.0 2.1 133.0 18.6 134.0 1.3 135.0 2.0 141.0 1.1 142.0 1.2 143.0 1.3 145.0 15.8 146.0 1.1 147.0 1.7 152.0 1.7 153.0 1.2 160.0 1.6 168.0 1.4 170.0 1.2 185.0 3.0 187.0 11.5 189.0 1.1 204.0 2.3
400 MHz in DMSO-d6 at 60C
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1H NMR 399.65 MHz C4 H8 N6 S2 0.030 g : 0.5 ml DMSO-d6 at 60 C glyoxal di(thiosemicarbazone) 
Assign. Shift(ppm)
A 11.5 B *1 8.07 C *1 7.76 D 7.725
Hz ppm Int.4607.00 11.528 178 3087.82 7.727 1000
in DMSO-d6
KBr disc
nujol mull
