Metronidazole(443-48-1) IR1
Product NameMetronidazole
CAS443-48-1
Molecular FormulaC6H9N3O3
Molecular Weight171.15
InChIInChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChIKey VAOCPAMSLUNLGC-UHFFFAOYSA-N
SmilesC1(C)N(CCO)C([N+]([O-])=O)=CN=1
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MassMS-NW-9404 2-(2-methyl-5-nitro-1-imidazolyl)ethanol C6H9N3O3 (Mass of molecular ion: 171)
Source Temperature: 150 °C Sample Temperature: 90 °C Direct, 75 eV
15.0 6.2 17.0 3.4 18.0 18.6 19.0 4.7 26.0 11.7 27.0 19.4 28.0 24.2 29.0 5.9 30.0 7.0 31.0 8.1 38.0 1.1 39.0 3.7 40.0 5.8 41.0 6.9 42.0 29.9 43.0 20.7 44.0 5.2 45.0 33.1 51.0 1.9 52.0 21.7 53.0 54.8 54.0 71.9 55.0 8.8 56.0 3.6 57.0 1.1 60.0 1.4 66.0 2.1 67.0 12.4 68.0 4.6 69.0 5.0 70.0 2.7 72.0 4.8 79.0 1.0 80.0 21.9 81.0 100.0 82.0 12.3 83.0 7.4 84.0 1.7 85.0 1.5 94.0 4.0 95.0 3.4 96.0 7.5 97.0 2.4 98.0 1.0 100.0 1.6 108.0 2.6 109.0 1.8 110.0 1.3 111.0 3.0 112.0 9.2 123.0 3.6 124.0 93.5 125.0 43.5 126.0 4.1 128.0 1.9 141.0 1.1 154.0 6.3 171.0 36.9 172.0 5.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H9 N3 O3 0.039 g : 0.5 ml DMSO-d6 2-(2-methyl-5-nitro-1-imidazolyl)ethanol 
Assign. Shift(ppm)
A 8.027 B 5.03 C 4.360 D 3.688 E 2.462 J(B,D)=5.5HZ
Hz ppm Int.3208.25 8.028 369 2014.53 5.041 105 2009.03 5.027 251 2003.54 5.014 108 1748.17 4.375 148 1745.97 4.369 34 1742.92 4.362 248 1739.50 4.353 37 1737.55 4.348 160 1482.06 3.709 83 1476.56 3.695 202 1473.63 3.688 31 1471.31 3.682 195 1468.14 3.674 22 1465.82 3.668 84 984.13 2.463 1000 980.47 2.454 30
in DMSO-d6
KBr disc
nujol mull
