NOCODAZOLE(31430-18-9) MS
Product NameNOCODAZOLE
CAS31430-18-9
Molecular FormulaC14H11N3O3S
Molecular Weight301.32
InChIInChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
InChIKey KYRVNWMVYQXFEU-UHFFFAOYSA-N
SmilesC(OC)(=O)NC1NC2=CC(C(C3SC=CC=3)=O)=CC=C2N=1
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MassMS-NW-7221 methyl (5-(2-thenoyl)-2-benzimidazolyl)carbamate C14H11N3O3S (Mass of molecular ion: 301)
Source Temperature: 170 °C Sample Temperature: 210 °C Direct, 75 eV
15.0 6.7 18.0 4.7 28.0 3.1 29.0 12.1 30.0 2.2 31.0 29.9 32.0 20.3 37.0 1.0 38.0 2.3 39.0 20.5 40.0 1.0 42.0 1.3 43.0 1.1 44.0 4.1 45.0 3.3 50.0 4.6 51.0 4.6 52.0 2.6 53.0 2.3 54.0 1.9 55.0 1.0 57.0 2.1 58.0 1.5 59.0 4.0 61.0 1.0 62.0 2.2 63.0 6.7 64.0 1.9 65.0 1.7 66.0 2.8 69.0 2.3 74.0 1.0 75.0 2.0 76.0 5.0 77.0 7.4 78.0 3.0 81.0 1.3 82.0 1.7 83.0 10.5 84.0 2.9 87.0 1.0 89.0 1.1 90.0 1.7 98.5 1.2 102.0 2.0 103.0 4.9 104.0 4.1 105.0 2.8 109.0 1.1 111.0 89.6 112.0 5.3 113.0 4.3 115.0 1.1 116.0 1.6 117.0 1.0 120.5 10.9 121.0 2.1 128.0 1.0 129.0 2.1 130.0 16.8 131.0 10.5 132.0 1.5 134.0 1.0 134.5 1.4 141.0 1.0 145.0 1.6 146.0 3.2 157.0 1.7 158.0 22.0 159.0 3.9 160.0 3.0 172.0 4.5 173.0 1.9 174.0 5.4 175.0 1.0 185.0 4.2 186.0 88.8 187.0 12.8 188.0 1.5 196.0 2.0 212.0 2.0 213.0 1.1 214.0 4.3 215.0 1.2 218.0 19.5 219.0 3.6 225.0 1.1 228.0 1.0 229.0 1.1 236.0 2.6 240.0 2.7 241.0 14.9 242.0 6.2 243.0 3.5 252.0 8.2 253.0 1.5 256.0 2.6 268.0 19.3 269.0 100.0 270.0 18.3 271.0 7.3 272.0 1.1 284.0 1.3 300.0 3.0 301.0 52.6 302.0 8.5 303.0 3.8
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C14 H11 N3 O3 S 0.010 g : 0.5 ml DMSO-d6 methyl (5-(2-thenoyl)-2-benzimidazolyl)carbamate 
Assign. Shift(ppm)
A 11.88 B 8.067 C 7.986 D 7.76 E 7.68 F 7.554 G 7.298 J 3.792
Hz ppm Int.1063.50 11.875 114 725.72 8.104 132 724.61 8.091 144 720.85 8.049 170 719.65 8.036 158 716.24 7.998 149 715.64 7.991 164 714.78 7.982 178 714.10 7.974 140 697.27 7.786 131 696.07 7.773 132 693.51 7.744 189 692.40 7.732 151 691.54 7.722 77 684.70 7.646 187 683.00 7.627 173 678.55 7.577 219 678.04 7.571 190 670.09 7.483 65 657.79 7.345 139 653.94 7.302 136 652.83 7.290 136 648.99 7.247 111 339.66 3.793 1000
KBr disc
