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54-95-5

戊四唑(54-95-5)Raman光谱

产品名称:戊四唑

CAS:54-95-5

分子式:C6H10N4

分子量: 138.17

InChI:InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N

Smiles:N12N=NN=C1CCCCC2

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    Mass

    MS-NW-1938          
    6,7,8,9-tetrahydro-5H-tetrazolo(1,5-a)azepine
    C6H10N4             (Mass of molecular ion:    138)
    

       Source Temperature: 170 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          15.0       3.7
          18.0       1.0
          26.0       7.4
          27.0      27.2
          28.0      26.5
          29.0      14.5
          30.0       2.4
          37.0       1.5
          38.0       3.5
          39.0      34.7
          40.0       8.8
          41.0      64.3
          42.0      19.0
          43.0       3.9
          50.0       2.2
          51.0       3.6
          52.0       2.9
          53.0      12.0
          54.0      34.5
          55.0      96.6
          56.0      17.2
          57.0       2.2
          65.0       2.2
          66.0       1.2
          67.0       9.8
          68.0       9.1
          69.0       3.5
          70.0       1.5
          78.0       1.2
          79.0       1.4
          80.0       1.2
          81.0       7.2
          82.0     100.0
          83.0       7.8
          95.0       6.3
          96.0       5.5
         109.0      21.1
         110.0       1.7
         138.0      22.3
         139.0       3.6
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H10 N4 0.048 g : 0.5 ml CDCl3
    6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.51 B 3.11 C 2.17 to 1.62

         Hz     ppm     Int.
    

        408.19   4.558    247
        402.44   4.494    221
        401.75   4.486    221
        398.88   4.454    211
        283.94   3.171    306
        280.94   3.137    138
        278.13   3.106    188
        275.56   3.077    138
        273.00   3.049    276
        183.50   2.049    170
        182.31   2.036    143
        180.19   2.012    246
        176.75   1.974    491
        173.88   1.942   1000
        172.06   1.922    829
        171.00   1.910    904
        168.75   1.885    743
        164.44   1.837    465
        164.19   1.834    465
        161.81   1.807    307
        161.06   1.799    320
        159.88   1.786    357
        158.19   1.767    326
        156.00   1.742    202
        155.50   1.737    201
        153.88   1.719    223
        152.00   1.698    124
        151.00   1.687     94
        150.44   1.680     96
        148.13   1.654     99
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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4880 A,200 M,powder

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