3,3',4',5-四氯水楊酰苯胺(1154-59-2)質(zhì)譜(MS)

產(chǎn)品名稱:3,3',4',5-四氯水楊酰苯胺

CAS:1154-59-2

分子式:C13H7Cl4NO2

分子量: 351.01

InChI:InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)

InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N

Smiles:C(NC1=CC=C(Cl)C(Cl)=C1)(=O)C1=CC(Cl)=CC(Cl)=C1O

Mass

MS-IW-3913          
3,3',4',5-tetrachlorosalicylanilide
C13H7Cl4NO2         (Mass of molecular ion:    349)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      36.0       4.5
      38.0       1.5
      53.0       1.3
      61.0       1.5
      62.0       3.9
      63.0       5.8
      73.0       4.2
      74.0       1.5
      75.0       1.9
      90.0       2.5
      91.0       1.3
      97.0       8.6
      98.0       1.9
      99.0       5.6
     101.0       1.0
     109.0       2.1
     124.0       2.1
     125.0       4.3
     126.0       4.9
     127.0       2.3
     128.0       1.4
     132.0       1.5
     133.0      14.9
     134.0       2.3
     135.0       9.7
     136.0       1.0
     137.0       1.5
     145.0       1.0
     153.0       1.2
     154.0       1.2
     155.0       2.5
     160.0       2.6
     161.0     100.0
     162.0      10.3
     163.0      63.6
     164.0       5.9
     165.0      10.3
     187.0       2.6
     188.0       4.1
     189.0      49.9
     190.0       6.3
     191.0      31.1
     192.0       2.8
     193.0       5.1
     315.0       1.3
     349.0      18.3
     350.0       2.8
     351.0      23.0
     352.0       3.4
     353.0      11.1
     354.0       1.6
     355.0       2.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₇ Cl₄ N O₂	0.036 g : 0.5 ml DMSO-d₆
3,3',4',5-tetrachlorosalicylanilide

    Assign.     Shift(ppm)

      A     *1     12.2
      B     *1     10.74
      C             8.04
      D             8.03
      E             7.780
      F             7.670
      G             7.634

     Hz     ppm     Int.

   4290.31  10.736    330
   3216.22   8.048     43
   3214.21   8.043    500
   3212.01   8.038   1000
   3209.44   8.031    602
   3110.53   7.784    784
   3107.97   7.777    744
   3105.40   7.771     36
   3073.17   7.690    167
   3070.79   7.684    142
   3066.57   7.674     32
   3064.38   7.668    405
   3061.99   7.662    415
   3057.96   7.652     27
   3053.57   7.641    720
   3049.36   7.631     26
   3048.99   7.630     25
   3044.78   7.619    279

in DMSO-d6