5-乙基-5-(對甲苯基)巴比妥酸(52584-39-1)質(zhì)譜(MS)

產(chǎn)品名稱:5-乙基-5-(對甲苯基)巴比妥酸

CAS:52584-39-1

分子式:C13H14N2O3

分子量: 246.26

InChI:InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChIKey: ZYJDWGKPBQDCBX-UHFFFAOYSA-N

Smiles:C1(=O)NC(=O)C(CC)(C2=CC=C(C)C=C2)C(=O)N1

Mass

MS-NW-6625          
5-ethyl-5-(p-tolyl)barbituric acid
C13H14N2O3          (Mass of molecular ion:    246)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       2.8
      27.0       4.9
      28.0       2.0
      29.0       3.2
      39.0       7.6
      41.0       2.2
      43.0       1.1
      44.0       2.4
      50.0       2.7
      51.0       7.5
      52.0       2.2
      53.0       2.5
      57.0       1.3
      57.5       6.4
      58.0       2.8
      58.5       5.6
      62.0       1.7
      63.0       5.4
      64.0       5.2
      64.5       1.6
      65.0      12.1
      66.0       1.0
      70.0       2.5
      72.5       3.6
      74.0       1.4
      75.0       2.0
      76.0       2.1
      77.0       8.5
      78.0       3.0
      79.0       1.9
      80.0       1.8
      87.0       1.0
      89.0       3.7
      90.0       2.0
      91.0      19.3
      92.0      11.3
      93.0       1.0
     102.0       3.5
     103.0       6.5
     104.0       3.4
     105.0       3.8
     106.0       1.2
     108.0       1.2
     115.0      13.5
     116.0       7.8
     117.0      26.1
     118.0      15.2
     119.0      10.9
     120.0       1.4
     127.0       1.3
     128.0       3.1
     129.0       5.0
     130.0       3.2
     131.0       9.0
     132.0      13.2
     133.0       2.1
     146.0      14.3
     147.0       6.0
     157.0       4.2
     158.0       3.4
     159.0       1.6
     160.0      14.8
     161.0       2.1
     174.0       7.8
     175.0      16.7
     176.0       2.9
     186.0       2.9
     188.0       5.8
     189.0       2.1
     190.0       1.7
     199.0       1.2
     200.0       1.2
     201.0       2.5
     203.0       5.2
     217.0      23.7
     218.0     100.0
     219.0      12.8
     220.0       1.4
     229.0       2.9
     231.0       3.3
     246.0      59.9
     247.0       9.3
     248.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₃ H₁₄ N₂ O₃	0.043 g : 0.5 ml CDCl₃
5-ethyl-5-(p-tolyl)barbituric acid

    Assign.     Shift(ppm)

      A             8.64
      B             7.21
      C             7.18
      D             2.455
      E             2.318
      F             0.982

     Hz     ppm     Int.

    773.44   8.637    112
    654.38   7.307     74
    653.31   7.295     50
    651.31   7.273     38
    648.44   7.241     72
    645.50   7.208    683
    644.50   7.197    368
    643.31   7.184    531
    640.31   7.150     63
    637.63   7.120     31
    637.00   7.113     34
    634.56   7.086     47
    634.19   7.082     49
    634.06   7.080     49
    231.31   2.583     48
    223.81   2.499    180
    221.50   2.474     33
    216.56   2.419    205
    207.69   2.320   1000
     94.81   1.059    244
     87.75   0.980    568
     80.31   0.897    194

in CDCl3

KBr disc

nujol mull

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