56-95-1

醋酸氯己定(56-95-1)红外图谱(IR1)

分子式:C26H38Cl2N10O4

分子量: 625.55

InChI:InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N

Smiles:C(NC(NC(NC1=CC=C(Cl)C=C1)=N)=N)CCCCCNC(NC(NC1=CC=C(Cl)C=C1)=N)=N

Mass

MS2011-04555CW      
1,1'-hexamethylenebis(5-(p-chlorophenyl)biguanide) diacetate
1/2C22H30Cl2N10 C2H4O2 (H2O)(Mass of molecular ion:    504)

   Source Temperature: 250 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      15.0       1.2
      16.0       1.0
      17.0       1.4
      18.0       4.3
      27.0       1.2
      28.0       3.2
      29.0       1.0
      30.0      17.3
      37.0       2.7
      38.0       3.8
      39.0       5.1
      41.0       3.6
      42.0       3.0
      43.0      16.4
      44.0       5.6
      44.5       1.1
      45.0       3.2
      49.0       1.0
      50.0       6.4
      51.0       3.4
      52.0       1.9
      53.0       1.0
      55.0       2.9
      56.0       2.3
      59.0       4.8
      60.0       4.2
      61.0       2.4
      62.0       4.5
      63.0      10.2
      64.0       4.3
      65.0       5.0
      68.0       1.2
      69.0       1.3
      72.0       8.3
      73.0       9.3
      74.0       4.5
      75.0      12.9
      76.0       5.6
      77.0       2.0
      83.0       1.0
      85.0       1.9
      86.0       8.7
      87.0       4.1
      88.0       1.2
      89.0       3.3
      90.0      16.3
      91.0       2.7
      92.0       2.4
      98.0       3.0
      99.0       8.8
     100.0       5.2
     101.0       4.2
     111.0      11.6
     112.0       3.2
     113.0       4.2
     114.0       3.3
     115.0       4.3
     116.0       1.6
     117.0       9.5
     118.0       1.2
     124.0       1.6
     125.0      33.9
     126.0       4.7
     127.0      30.2
     128.0      12.4
     129.0       8.8
     142.0       7.5
     151.0       1.7
     152.0     100.0
     153.0      12.8
     154.0      31.8
     155.0       4.1
     169.0       6.1
     170.0       1.9
     171.0       2.1
     178.0       1.0
     184.0       2.2
     195.0       2.8
     224.0       1.0
     235.0       1.1
     236.0       1.3
     238.0       1.5
     280.0       1.5
     310.0       2.2
     345.0       1.2
     346.0       2.0
     347.0       1.1
     348.0       1.3

in DMSO-d6