WY-14643(50892-23-4) 13C NMR
Product NameWY-14643
CAS50892-23-4
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.8
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey SZRPDCCEHVWOJX-UHFFFAOYSA-N
SmilesC(O)(=O)CSC1=NC(NC2=CC=CC(C)=C2C)=CC(Cl)=N1
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MassMS-IW-4918 (4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid C14H14ClN3O2S (Mass of molecular ion: 323)
Source Temperature: 180 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.0 18.0 5.0 27.0 2.5 28.0 1.7 35.0 1.2 36.0 7.9 38.0 2.5 39.0 3.9 41.0 1.4 42.0 1.2 43.0 1.5 44.0 3.9 45.0 2.7 46.0 1.7 47.0 1.1 51.0 3.6 52.0 1.9 53.0 2.4 63.0 1.9 64.0 1.0 65.0 3.8 70.0 1.1 77.0 16.5 78.0 4.3 79.0 9.1 89.0 1.7 90.0 1.1 91.0 6.3 92.0 2.0 93.0 1.2 102.0 2.0 103.0 8.0 104.0 2.9 105.0 8.7 106.0 5.8 107.0 1.2 109.0 2.3 115.0 2.7 116.0 2.2 117.0 2.4 118.0 2.3 119.0 1.5 120.0 4.9 120.5 1.7 121.0 1.6 128.0 1.5 129.0 1.4 130.0 4.2 131.0 3.8 132.0 1.7 138.5 3.4 139.0 1.0 139.5 1.6 140.0 1.5 142.0 4.3 143.0 3.7 144.0 9.0 145.0 5.3 154.0 1.1 155.0 3.9 156.0 2.8 157.0 1.4 162.0 2.4 168.0 1.6 169.0 10.7 170.0 6.8 171.0 7.3 172.0 2.2 178.0 1.6 180.0 1.6 181.0 1.1 182.0 1.7 183.0 2.5 184.0 1.9 185.0 2.0 196.0 2.5 197.0 2.4 198.0 6.6 199.0 1.3 201.0 4.1 202.0 1.1 203.0 1.6 205.0 1.6 207.0 1.2 214.0 1.0 216.0 1.4 217.0 2.0 218.0 6.7 219.0 2.9 220.0 2.3 226.0 1.5 228.0 14.5 229.0 2.8 230.0 3.3 231.0 1.6 232.0 11.1 233.0 4.6 234.0 4.4 235.0 1.6 240.0 1.0 242.0 1.8 244.0 3.5 245.0 1.8 246.0 17.1 247.0 3.1 248.0 6.5 249.0 2.1 250.0 1.9 262.0 2.9 263.0 1.8 264.0 100.0 265.0 15.6 266.0 37.2 267.0 5.6 268.0 2.0 269.0 1.2 270.0 1.3 272.0 1.8 274.0 1.1 276.0 2.3 277.0 2.8 278.0 8.1 279.0 9.1 280.0 4.2 281.0 3.2 287.0 2.4 288.0 1.1 305.0 7.8 306.0 2.0 307.0 3.2 308.0 1.3 322.0 1.9 323.0 20.2 324.0 4.3 325.0 7.9 326.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C14 H14 Cl N3 O2 S 0.040 g : 0.5 ml DMSO-d6 (4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid 
Assign. Shift(ppm)
A 10.7 B 9.49 C 7.13 to 7.10 D 6.2 E 3.840 F 2.276 G 2.076
Hz ppm Int.5085.98 12.727 59 3791.91 9.489 61 2851.54 7.136 159 2848.97 7.129 130 2844.94 7.119 213 2838.16 7.102 138 2830.29 7.082 28 2829.92 7.081 28 1535.12 3.842 188 910.15 2.278 929 829.74 2.077 1000
in DMSO-d6
KBr disc
nujol mull
