PTH-METHIONINE(4370-90-5) 1H NMR
Product NamePTH-METHIONINE
CAS4370-90-5
Molecular FormulaC12H14N2OS2
Molecular Weight266.38
InChIInChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)
InChIKey KALSXWPXUWRLOH-UHFFFAOYSA-N
SmilesC1(=S)NC(CCSC)C(=O)N1C1=CC=CC=C1
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MassMS-NW-2028 5-(2-(methylthio)ethyl)-3-phenyl-2-thioxo-4-imidazolidone C12H14N2OS2 (Mass of molecular ion: 266)
Source Temperature: 200 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.1 17.0 1.3 18.0 6.4 27.0 5.4 28.0 9.8 29.0 1.2 35.0 2.6 38.0 1.1 39.0 5.7 41.0 7.6 42.0 3.5 45.0 6.9 46.0 2.0 47.0 10.3 48.0 7.2 49.0 1.3 50.0 2.5 51.0 9.6 52.0 1.2 54.0 4.7 55.0 5.1 56.0 12.8 57.0 4.2 59.0 2.5 60.0 1.7 61.0 18.3 62.0 1.4 63.0 2.1 64.0 2.0 65.0 1.9 70.0 1.0 71.0 1.3 72.0 1.8 73.0 1.6 74.0 1.6 75.0 7.5 76.0 1.7 77.0 29.6 78.0 4.7 84.0 9.2 86.0 1.4 88.0 4.7 91.0 2.8 92.0 1.2 93.0 3.5 94.0 1.1 98.0 2.3 99.0 2.0 102.0 1.8 103.0 2.4 104.0 5.4 105.0 1.1 109.0 3.3 112.0 10.0 118.0 1.6 119.0 1.3 120.0 1.6 130.0 1.0 134.0 1.1 135.0 15.7 136.0 23.3 137.0 2.8 138.0 1.1 146.0 4.3 147.0 1.9 158.0 1.2 160.0 1.2 177.0 1.6 186.0 1.1 187.0 1.1 189.0 3.3 191.0 6.3 192.0 47.1 193.0 5.7 194.0 2.5 203.0 4.3 204.0 7.1 205.0 84.2 206.0 10.8 207.0 4.6 217.0 6.1 218.0 14.0 219.0 2.3 220.0 1.0 264.0 2.4 266.0 100.0 267.0 15.3 268.0 9.9 269.0 1.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H14 N2 O S2 0.030 g : 0.5 ml DMSO-d6 5-(2-(methylthio)ethyl)-3-phenyl-2-thioxo-4-imidazolidone 
Assign. Shift(ppm)
A 10.6 B 7.481 C 7.431 D 7.297 E 4.532 F 2.651 G 2.07 J 2.060
Hz ppm Int.4240.30 10.611 53 3000.08 7.507 31 2998.62 7.504 56 2991.66 7.486 147 2990.01 7.482 81 2985.61 7.471 57 2984.15 7.467 139 2983.42 7.466 98 2976.46 7.448 40 2974.99 7.444 80 2973.52 7.441 53 2967.66 7.426 82 2921.51 7.311 117 2920.04 7.307 180 2917.84 7.301 42 2914.55 7.293 67 2913.08 7.290 131 2912.53 7.288 108 2911.80 7.286 106 1817.74 4.549 41 1812.43 4.536 52 1810.97 4.532 61 1805.66 4.519 43 1066.94 2.670 68 1059.62 2.652 161 1052.47 2.634 79 837.44 2.096 41 831.94 2.082 44 823.33 2.061 1000 816.92 2.045 60 809.60 2.026 37
in DMSO-d6
KBr disc
