5-Amino-2-benzimidazolethiol(2818-66-8) IR1
Product Name5-Amino-2-benzimidazolethiol
CAS2818-66-8
Molecular FormulaC7H7N3S
Molecular Weight165.22
InChIInChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
InChIKey BXDMTLVCACMNJO-UHFFFAOYSA-N
SmilesC1(=S)NC2=CC=C(N)C=C2N1
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MassMS-KW-0515 5-amino-2-mercaptobenzimidazole C7H7N3S (Mass of molecular ion: 165)
Source Temperature: 150 °C Sample Temperature: 200 °C Direct, 75 eV
27.0 1.4 28.0 6.0 37.0 1.0 38.0 1.5 39.0 2.5 40.0 2.2 41.0 2.5 42.0 1.8 45.0 1.9 50.0 1.9 51.0 6.3 52.0 14.3 53.0 6.4 54.0 2.4 55.0 1.0 60.0 1.7 62.0 1.3 63.0 1.9 64.0 1.6 65.0 2.1 66.0 2.9 67.0 2.2 69.0 1.5 70.0 1.3 76.0 2.1 77.0 2.7 78.0 10.0 79.0 11.9 80.0 7.9 82.5 7.2 83.0 1.9 90.0 1.2 92.0 1.7 93.0 2.7 94.0 1.1 104.0 1.0 105.0 12.5 106.0 5.6 107.0 4.2 110.0 1.3 111.0 1.7 120.0 2.2 121.0 1.1 132.0 8.8 133.0 25.5 134.0 2.3 137.0 20.0 138.0 3.2 139.0 1.3 164.0 12.1 165.0 100.0 166.0 10.2 167.0 5.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7H7N3S 0.041 g : 0.5 ml DMSO-d6 5-amino-2-mercaptobenzimidazole 
Assign. Shift(ppm)
A *1 12.08 B *1 12.06 C 6.840 D 6.42 E 5.05
Hz ppm Int.4830.06 12.082 299 4820.17 12.057 354 2739.08 6.852 718 2734.86 6.841 156 2730.10 6.829 790 2572.57 6.435 359 2570.37 6.430 736 2567.62 6.423 946 2565.61 6.418 1000 2563.59 6.413 779 2561.58 6.408 299 2017.90 5.048 105
in DMSO-d6
KBr disk
Nujol
