443-48-1

甲硝唑(443-48-1)Raman光谱

产品名称:甲硝唑

CAS:443-48-1

分子式:C6H9N3O3

分子量: 171.15

InChI:InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N

Smiles:C1(C)N(CCO)C([N+]([O-])=O)=CN=1

Mass

MS-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

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