3696-22-8

对硝基苯基硫脲(3696-22-8)核磁图(¹HNMR)

产品名称:对硝基苯基硫脲

CAS:3696-22-8

分子式:C7H7N3O2S

分子量: 197.21

InChI:InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)

InChIKey: BLYAANPIHFKKMQ-UHFFFAOYSA-N

Smiles:N(C1=CC=C([N+]([O-])=O)C=C1)C(N)=S

Mass

MS-NW-8036          
1-(p-nitrophenyl)thiourea
C7H7N3O2S           (Mass of molecular ion:    197)

   Source Temperature: 230 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      16.0       1.1
      17.0       1.6
      18.0       1.9
      26.0       1.5
      27.0       2.6
      28.0       9.8
      30.0      11.3
      32.0       4.2
      33.0       1.9
      34.0       2.7
      37.0       4.7
      38.0       9.7
      39.0      21.2
      40.0       3.0
      41.0       4.2
      42.0       1.8
      43.0      19.5
      44.0       1.1
      45.0       3.1
      46.0       1.3
      49.0       1.2
      50.0      20.8
      51.0       9.7
      52.0      10.8
      53.0       7.7
      54.0       2.3
      58.0       1.3
      59.0       5.0
      60.0      57.3
      61.0       4.9
      62.0       9.3
      63.0      29.0
      64.0      18.0
      65.0      46.0
      66.0       6.5
      69.0       3.9
      70.0       2.1
      73.0       1.7
      74.0       8.9
      75.0      12.1
      76.0      13.9
      77.0       5.6
      78.0       4.2
      79.0       3.8
      80.0      14.0
      81.0       2.6
      82.0       1.6
      83.0       2.5
      84.0       1.4
      88.0       1.4
      89.0       1.7
      90.0      31.6
      91.0       9.8
      92.0      32.6
      93.0       4.0
      95.0       1.2
      96.0       3.5
      97.0       1.4
     102.0       1.0
     105.0      13.3
     106.0       3.5
     107.0       5.8
     108.0      48.6
     109.0       7.1
     117.0       3.4
     118.0      13.7
     119.0       1.8
     122.0      12.4
     123.0       3.4
     124.0       1.5
     125.0       2.5
     133.0      18.1
     134.0      16.5
     135.0       2.6
     138.0      69.4
     139.0       6.0
     147.0       1.0
     149.0       1.4
     150.0      16.6
     151.0       2.0
     152.0       1.2
     155.0       7.7
     163.0      17.4
     164.0      17.8
     165.0       1.9
     167.0       2.1
     180.0      33.0
     181.0       4.1
     182.0       2.3
     196.0       7.9
     197.0     100.0
     198.0      11.9
     199.0       5.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₇ N₃ O₂ S	0.038 g : 0.5 ml DMSO-d₆
1-(p-nitrophenyl)thiourea

    Assign.     Shift(ppm)

      A            10.3
      B             8.196
      C             7.886
      E             8.

     Hz     ppm     Int.

   4103.84  10.269    464
   3283.44   8.216    134
   3280.51   8.209    825
   3278.50   8.204    370
   3273.19   8.191    346
   3271.17   8.186   1000
   3268.24   8.178    166
   3159.26   7.906    167
   3156.33   7.898    923
   3154.31   7.893    394
   3149.18   7.880    322
   3147.17   7.875    844
   3144.24   7.868    141

in DMSO-d6