Phenylthiohydantoin-(nepsilon-phenylthiocarbamyl)-lysine(29635-94-7) IR2
Molecular FormulaC20H22N4OS2
Molecular Weight398.54
InChIInChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1
InChIKey BUPYRERCBPFRFM-KRWDZBQOSA-N
SmilesN(CCCC[C@H]1C(=O)N(C2=CC=CC=C2)C(=S)N1)C(NC1=CC=CC=C1)=S
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MassMS-IW-1079 3-phenyl-5-(4-(3-phenylthioureido)butyl)-2-thioxo-4-imidazolidone C20H22N4OS2 (Mass of molecular ion: 398)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
27.0 2.3 28.0 4.7 29.0 1.0 30.0 21.5 31.0 1.0 34.0 1.0 38.0 1.5 39.0 4.3 40.0 1.0 41.0 4.0 42.0 1.9 43.0 3.4 44.0 1.2 45.0 1.0 50.0 5.6 51.0 19.9 52.0 2.3 53.0 1.0 54.0 5.1 55.0 4.0 56.0 4.9 57.0 1.4 59.0 13.0 63.0 2.7 64.0 2.9 65.0 4.7 66.0 8.3 67.0 2.9 67.5 4.2 68.0 1.9 69.0 2.0 70.0 2.9 74.0 1.9 75.0 2.0 76.0 3.4 77.0 70.0 78.0 6.1 82.0 6.1 83.0 6.3 84.0 5.4 90.0 1.1 91.0 6.4 92.0 3.7 93.0 31.8 94.0 3.8 95.0 1.1 98.0 2.0 99.0 1.4 103.0 2.1 104.0 3.0 108.0 4.7 109.0 3.2 110.0 1.8 111.0 1.6 112.0 2.4 115.0 1.0 118.0 1.3 119.0 2.3 120.0 1.2 126.0 1.2 127.0 1.3 134.0 1.2 135.0 100.0 136.0 14.7 137.0 5.5 146.0 2.0 151.0 1.2 170.0 1.0 173.0 1.9 177.0 1.1 185.0 1.4 191.0 1.4 192.0 4.7 193.0 1.4 201.0 1.3 202.0 1.7 203.0 3.1 204.0 2.1 205.0 19.3 206.0 3.1 207.0 1.1 213.0 1.1 214.0 1.1 217.0 1.4 219.0 1.3 233.0 1.3 244.0 1.3 245.0 3.5 246.0 19.5 247.0 3.7 248.0 1.2 263.0 33.0 264.0 5.6 265.0 1.9 305.0 4.2
KBr disc
nujol mull
