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505-66-8

高哌嗪(505-66-8)红外图谱(IR3)

产品名称:高哌嗪

CAS:505-66-8

分子式:C5H12N2

分子量: 100.16

InChI:InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2

InChIKey: FQUYSHZXSKYCSY-UHFFFAOYSA-N

Smiles:N1CCCNCC1

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    Mass

    MS-NW-1431          
    hexahydro-1,4-diazepine
    C5H12N2             (Mass of molecular ion:    100)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       6.6
          18.0       3.3
          26.0       1.4
          27.0       7.0
          28.0      24.4
          29.0       6.1
          30.0      43.2
          31.0       1.1
          32.0       3.3
          39.0       5.1
          40.0       2.0
          41.0      14.4
          42.0      26.6
          43.0     100.0
          44.0      71.3
          45.0       3.9
          54.0       1.7
          55.0       2.2
          56.0      17.9
          57.0      28.7
          58.0      37.7
          59.0       1.6
          68.0       3.6
          69.0      18.6
          70.0      29.5
          71.0       9.4
          83.0       1.0
          85.0       4.8
          99.0      50.5
         100.0      24.1
         101.0       1.8
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C5 H12 N2 0.041 g : 0.5 ml CDCl3
    hexahydro-1,4-diazepine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.926 B 2.897 C 1.77 D 1.76

         Hz     ppm     Int.
    

        268.31   2.996    134
        262.56   2.932    208
        259.44   2.897   1000
        256.56   2.865    182
        168.00   1.876     23
        167.44   1.870     24
        163.00   1.821     30
        161.88   1.808     45
        161.25   1.801     49
        158.19   1.767    793
        155.88   1.741     79
        151.06   1.687     24
        149.75   1.673     31
        149.06   1.665     31
    

in CDCl3

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CCl4 solution

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KBr disc

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liquid film

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nujol mull

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