PHENYLTHIOHYDANTOIN-THREONINE(5789-21-9) MS
Product NamePHENYLTHIOHYDANTOIN-THREONINE
CAS5789-21-9
Molecular FormulaC11H12N2O2S
Molecular Weight236.29
InChIInChI=1S/C11H12N2O2S/c1-7(14)9-10(15)13(11(16)12-9)8-5-3-2-4-6-8/h2-7,9,14H,1H3,(H,12,16)
InChIKey ZPBWLZAKZOHLOP-UHFFFAOYSA-N
SmilesC1(=S)NC(C(O)C)C(=O)N1C1=CC=CC=C1
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MassMS-NW-2056 5-(1-hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidone C11H12N2O2S (Mass of molecular ion: 236)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
14.0 3.4 15.0 10.4 16.0 1.4 17.0 3.4 18.0 17.4 26.0 3.0 27.0 7.3 28.0 10.5 29.0 27.8 32.0 2.3 34.0 1.0 37.0 2.3 38.0 4.3 39.0 11.0 40.0 1.6 41.0 2.7 42.0 4.0 43.0 13.3 44.0 20.9 45.0 7.9 46.0 1.3 50.0 7.8 51.0 26.5 52.0 4.2 54.0 11.5 55.0 17.8 56.0 1.1 57.0 6.0 58.0 1.0 59.0 4.1 60.0 1.2 61.0 2.4 62.0 1.4 63.0 5.1 64.0 6.3 65.0 5.3 66.0 1.8 67.5 1.3 69.0 1.4 70.0 1.8 71.0 4.1 72.0 7.7 73.0 13.2 74.0 2.6 75.0 2.9 76.0 5.2 77.0 71.9 78.0 10.9 79.0 1.2 82.0 4.4 90.0 1.9 91.0 11.8 92.0 7.8 93.0 9.1 94.0 1.4 95.0 1.5 97.0 1.0 98.0 5.9 99.0 4.0 103.0 10.7 104.0 19.3 105.0 4.7 106.0 3.1 108.0 2.6 109.0 5.6 110.0 1.4 117.0 1.6 118.0 1.9 119.0 8.8 120.0 22.0 121.0 2.2 130.0 2.0 131.0 3.6 132.0 1.9 133.0 3.7 134.0 1.5 135.0 57.0 136.0 33.9 137.0 5.3 138.0 1.8 150.0 1.0 157.0 1.5 158.0 1.2 159.0 4.0 160.0 1.4 162.0 3.6 163.0 9.0 164.0 1.3 174.0 1.7 185.0 1.5 186.0 1.0 189.0 5.4 190.0 14.3 191.0 18.8 192.0 100.0 193.0 12.0 194.0 5.3 206.0 1.0 217.0 11.7 218.0 59.1 219.0 8.5 220.0 3.4 236.0 5.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H12 N2 O2 S 0.032 g : 0.5 ml DMSO-d6 5-(1-hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidone 
Assign. Shift(ppm)
A 10.6 B 7.478 C 7.423 D 7.231 E 5.266 F 4.30 G 4.096 J 1.266
Hz ppm Int.4226.38 10.576 339 3003.38 7.516 31 2998.62 7.504 160 2997.34 7.500 273 2995.69 7.496 134 2990.38 7.483 639 2988.73 7.479 379 2984.15 7.467 259 2982.68 7.464 548 2980.30 7.458 114 2978.10 7.452 38 2977.37 7.450 38 2973.34 7.440 182 2971.88 7.437 317 2970.59 7.433 192 2966.93 7.424 122 2964.55 7.418 331 2961.99 7.412 78 2958.51 7.403 73 2957.22 7.400 105 2955.94 7.397 57 2893.85 7.241 490 2892.38 7.238 703 2890.37 7.233 172 2886.89 7.224 306 2885.42 7.220 545 2881.76 7.211 66 2107.33 5.273 389 2101.84 5.260 398 1720.12 4.305 313 1718.83 4.301 358 1717.92 4.299 362 1716.82 4.296 315 1648.68 4.126 30 1644.84 4.116 107 1642.45 4.110 101 1638.24 4.100 137 1636.78 4.096 132 1632.75 4.086 107 1630.36 4.080 103 1626.52 4.070 33 509.39 1.275 1000 502.79 1.259 991 494.73 1.238 32 494.37 1.238 31
in DMSO-d6
KBr disc
