4370-90-5

苯基硫代乙内酰脲-蛋氨酸(4370-90-5)质谱(MS)

产品名称:苯基硫代乙内酰脲-蛋氨酸

CAS:4370-90-5

分子式:C12H14N2OS2

分子量: 266.38

InChI:InChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)

InChIKey: KALSXWPXUWRLOH-UHFFFAOYSA-N

Smiles:C1(=S)NC(CCSC)C(=O)N1C1=CC=CC=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-2028          
5-(2-(methylthio)ethyl)-3-phenyl-2-thioxo-4-imidazolidone
C12H14N2OS2         (Mass of molecular ion:    266)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.1
      17.0       1.3
      18.0       6.4
      27.0       5.4
      28.0       9.8
      29.0       1.2
      35.0       2.6
      38.0       1.1
      39.0       5.7
      41.0       7.6
      42.0       3.5
      45.0       6.9
      46.0       2.0
      47.0      10.3
      48.0       7.2
      49.0       1.3
      50.0       2.5
      51.0       9.6
      52.0       1.2
      54.0       4.7
      55.0       5.1
      56.0      12.8
      57.0       4.2
      59.0       2.5
      60.0       1.7
      61.0      18.3
      62.0       1.4
      63.0       2.1
      64.0       2.0
      65.0       1.9
      70.0       1.0
      71.0       1.3
      72.0       1.8
      73.0       1.6
      74.0       1.6
      75.0       7.5
      76.0       1.7
      77.0      29.6
      78.0       4.7
      84.0       9.2
      86.0       1.4
      88.0       4.7
      91.0       2.8
      92.0       1.2
      93.0       3.5
      94.0       1.1
      98.0       2.3
      99.0       2.0
     102.0       1.8
     103.0       2.4
     104.0       5.4
     105.0       1.1
     109.0       3.3
     112.0      10.0
     118.0       1.6
     119.0       1.3
     120.0       1.6
     130.0       1.0
     134.0       1.1
     135.0      15.7
     136.0      23.3
     137.0       2.8
     138.0       1.1
     146.0       4.3
     147.0       1.9
     158.0       1.2
     160.0       1.2
     177.0       1.6
     186.0       1.1
     187.0       1.1
     189.0       3.3
     191.0       6.3
     192.0      47.1
     193.0       5.7
     194.0       2.5
     203.0       4.3
     204.0       7.1
     205.0      84.2
     206.0      10.8
     207.0       4.6
     217.0       6.1
     218.0      14.0
     219.0       2.3
     220.0       1.0
     264.0       2.4
     266.0     100.0
     267.0      15.3
     268.0       9.9
     269.0       1.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₄ N₂ O S₂	0.030 g : 0.5 ml DMSO-d₆
5-(2-(methylthio)ethyl)-3-phenyl-2-thioxo-4-imidazolidone

    Assign.     Shift(ppm)

      A            10.6
      B             7.481
      C             7.431
      D             7.297
      E             4.532
      F             2.651
      G             2.07
      J             2.060

     Hz     ppm     Int.

   4240.30  10.611     53
   3000.08   7.507     31
   2998.62   7.504     56
   2991.66   7.486    147
   2990.01   7.482     81
   2985.61   7.471     57
   2984.15   7.467    139
   2983.42   7.466     98
   2976.46   7.448     40
   2974.99   7.444     80
   2973.52   7.441     53
   2967.66   7.426     82
   2921.51   7.311    117
   2920.04   7.307    180
   2917.84   7.301     42
   2914.55   7.293     67
   2913.08   7.290    131
   2912.53   7.288    108
   2911.80   7.286    106
   1817.74   4.549     41
   1812.43   4.536     52
   1810.97   4.532     61
   1805.66   4.519     43
   1066.94   2.670     68
   1059.62   2.652    161
   1052.47   2.634     79
    837.44   2.096     41
    831.94   2.082     44
    823.33   2.061   1000
    816.92   2.045     60
    809.60   2.026     37

in DMSO-d6