Pentetrazol(54-95-5) ¹³C NMR

Product NamePentetrazol

CAS 54-95-5

Molecular FormulaC6H10N4

Molecular Weight138.17

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

InChIKey CWRVKFFCRWGWCS-UHFFFAOYSA-N

SmilesN12N=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

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

    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