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15988-11-1

4-苯基脲唑(15988-11-1)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):4-苯基脲唑

CAS:15988-11-1

分子式:C8H7N3O2

分子量: 177.16

InChI:InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)

InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N

Smiles:N1C(=O)N(C2=CC=CC=C2)C(=O)N1

  • 圖譜
    Mass 

    MS-IW-4933          
4-phenyl-1,2,4-triazolidine-3,5-dione
C8H7N3O2            (Mass of molecular ion:    177)


       Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV


          18.0       2.0
      27.0       1.1
      28.0       1.3
      29.0       2.2
      30.0       3.7
      37.0       1.3
      38.0       3.1
      39.0       4.2
      41.0       1.4
      50.0       2.5
      51.0       6.4
      52.0       2.4
      58.0       4.6
      62.0       1.2
      63.0       5.4
      64.0      10.8
      65.0       3.9
      74.5       1.4
      77.0      25.8
      78.0       2.3
      90.0       1.2
      91.0      16.1
      92.0      11.8
      93.0       2.8
     119.0      79.9
     120.0      37.5
     121.0       2.9
     146.0       1.1
     177.0     100.0
     178.0      10.1

90 MHz in DMSO-d6

  • 圖譜

    1H NMR 89.56 MHz
    C8 H7 N3 O2 0.042 g : 0.5 ml DMSO-d6
    4-phenyl-1,2,4-triazolidine-3,5-dione
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            10.5
      B          7.65 to 7.28
  

         Hz     ppm     Int.


        939.44  10.490     38
    674.69   7.534     31
    672.13   7.505     73
    671.56   7.499     81
    670.19   7.484    128
    667.69   7.456   1000
    666.00   7.437    197
    665.00   7.426    233
    663.69   7.411     60
    663.13   7.405     69
    661.81   7.390     31
    660.94   7.380     33
    657.75   7.345     27

DMSO-d6

  • 圖譜

KBr disc

  • 圖譜

nujol mull

  • 圖譜

4880 A,200 M,powder

  • 圖譜

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