6-(Methylthio)purine(50-66-8) 1H NMR
Product Name6-(Methylthio)purine
CAS50-66-8
Molecular FormulaC6H6N4S
Molecular Weight166.2
InChIInChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N
SmilesN1C2C(=NC=NC=2SC)NC=1
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MassMS-NW-1915 6-(methylthio)purine C6H6N4S (Mass of molecular ion: 166)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.7 17.0 1.3 18.0 7.1 27.0 1.7 28.0 20.1 38.0 5.4 39.0 4.2 40.0 2.4 41.0 1.4 43.0 1.3 44.0 2.1 45.0 8.4 46.0 2.3 47.0 2.4 53.0 4.3 55.0 1.0 57.0 1.1 58.0 1.5 59.0 1.5 64.0 1.9 65.0 9.7 66.0 16.1 67.0 3.5 70.0 7.6 71.0 3.4 80.0 1.2 83.0 1.9 85.0 1.0 86.0 2.1 92.0 8.1 93.0 42.2 94.0 6.2 97.0 4.9 106.0 4.4 111.0 2.5 119.0 6.8 120.0 23.5 121.0 14.3 122.0 1.1 124.0 1.8 133.0 1.1 134.0 2.7 138.0 1.6 165.0 32.1 166.0 100.0 167.0 10.2 168.0 4.9
KBr disc
nujol mull
