59855-11-7

4-脒基苯甲酰胺盐酸盐(59855-11-7)Raman光谱

产品名称:4-脒基苯甲酰胺盐酸盐

CAS:59855-11-7

分子式:C8H10ClN3O

分子量: 199.64

InChI:InChI=1S/C8H9N3O.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H2,11,12);1H

InChIKey: IYIAWOSYBLPUNL-UHFFFAOYSA-N

Smiles:C(N)(=O)C1=CC=C(C(=N)N)C=C1.[H]Cl

Mass

MS-IW-0089          
p-amidinobenzamide hydrochloride
C8H9N3O HCl         (Mass of molecular ion:    163)

   Source Temperature: 240 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       1.6
      18.0       6.4
      28.0       1.6
      35.0       2.2
      36.0      27.2
      37.0       1.0
      38.0       9.2
      39.0       1.7
      43.0      10.8
      44.0       5.1
      50.0       7.1
      51.0       8.2
      51.5       2.9
      52.0       2.6
      63.0       1.3
      64.0       1.0
      65.0       6.4
      65.5       1.3
      73.0       1.4
      74.0       3.1
      75.0       8.5
      76.0       9.9
      77.0       8.8
      78.0       1.7
      90.0       1.0
      91.0       1.0
      92.0       4.2
     101.0       1.5
     102.0      23.1
     103.0      12.5
     104.0       5.0
     105.0       3.0
     118.0       1.3
     119.0      14.0
     120.0       4.4
     121.0       1.6
     128.0       4.0
     129.0       1.4
     130.0      24.6
     131.0       2.4
     146.0      12.8
     147.0      89.0
     148.0       8.9
     162.0       5.6
     163.0     100.0
     164.0      12.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₉ N₃ O	0.036 g : 0.5 ml DMSO-d₆
p-amidinobenzamide hydrochloride

    Assign.     Shift(ppm)

      A     *1      9.66
      B     *1      9.45
      C     *2      8.36
      D     *3      8.104
      E     *3      7.974
      F     *2      7.71

     Hz     ppm     Int.

   3858.80   9.656    233
   3776.25   9.449    232
   3341.22   8.361    358
   3331.91   8.338     28
   3250.27   8.133     30
   3243.71   8.117    756
   3235.32   8.096   1000
   3198.24   8.003     25
   3197.63   8.002     26
   3190.31   7.983    968
   3182.07   7.963    720
   3079.83   7.707    361

in DMSO-d6