57-44-3

巴比妥(57-44-3)质谱(MS)

产品名称:巴比妥

CAS:57-44-3

分子式:C8H12N2O3

分子量: 184.19

InChI:InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChIKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N

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

Mass

MS-NW-0181          
5,5-diethylbarbituric acid
C8H12N2O3           (Mass of molecular ion:    184)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      15.0       1.2
      26.0       2.6
      27.0      12.6
      28.0       2.9
      29.0      12.8
      38.0       1.7
      39.0      14.8
      40.0       3.0
      41.0      19.5
      42.0       3.1
      43.0       2.0
      44.0       6.5
      51.0       1.2
      52.0       1.5
      53.0       4.3
      54.0       3.1
      55.0      17.5
      56.0       2.6
      66.0       1.0
      67.0       1.9
      68.0       1.3
      69.0       6.5
      70.0       3.6
      80.0       1.6
      83.0      11.7
      84.0       1.8
      85.0       4.0
      94.0       3.2
      95.0       1.1
      97.0       1.0
      98.0      14.1
     112.0      17.2
     113.0       2.2
     126.0       1.6
     141.0      76.4
     142.0       4.9
     155.0      19.4
     156.0     100.0
     157.0       7.5

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₁₂ N₂ O₃	0.038 g : 0.5 ml DMSO-d₆
5,5-diethylbarbituric acid

    Assign.     Shift(ppm)

      A            11.49
      B             1.815
      C             0.754

     Hz     ppm     Int.

   1029.41  11.495    181
    174.91   1.953     84
    172.35   1.925     30
    171.50   1.915     27
    170.98   1.910     28
    167.14   1.867    332
    159.70   1.784    385
    152.70   1.706    138
     74.34   0.831    439
     70.58   0.789     51
     67.08   0.749   1000
     62.63   0.700     52
     59.56   0.666    302

¹H NMR	399.65 MHz
C₈ H₁₂ N₂ O₃	0.042 g : 0.5 ml DMSO-d₆
5,5-diethylbarbituric acid

    Assign.     Shift(ppm)

      A            11.6
      B             1.821
      C             0.748

     Hz     ppm     Int.

   4616.89  11.553    249
    739.26   1.850    123
    731.93   1.832    392
    724.42   1.813    400
    717.10   1.795    129
    306.25   0.767    478
    298.93   0.748   1000
    291.42   0.730    420

DMSO-d6

KBr disc

nujol mull

4880 A,200 M,powder

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