Betamipron(3440-28-6) MS

Product NameBetamipron

CAS 3440-28-6

Molecular FormulaC10H11NO3

Molecular Weight193.2

InChIInChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

InChIKey CWXYHOHYCJXYFQ-UHFFFAOYSA-N

SmilesC1(=CC=CC=C1)C(=O)NCCC(=O)O

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Mass

MS-NW-2494          
N-benzoyl-beta-alanine
C10H11NO3           (Mass of molecular ion:    193)

   Source Temperature: 190 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       3.6
      27.0       1.8
      28.0       1.3
      50.0       3.0
      51.0      10.0
      70.0       1.7
      76.0       2.3
      77.0      37.4
      78.0       3.2
      88.0      17.5
     103.0       4.1
     104.0       1.8
     105.0     100.0
     106.0       7.7
     133.0       1.9
     134.0       1.2
     147.0       4.1
     148.0       2.1
     175.0       4.0
     176.0       1.7
     192.0       1.4
     193.0      14.0
     194.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₁ N O₃	0.041 g : 0.5 ml DMSO-d₆
N-benzoyl-beta-alanine

    Assign.     Shift(ppm)

      A            12.26
      B             8.55
      C             7.852
      D             7.521
      E             7.466
      F             3.488
      G             2.541

     Hz     ppm     Int.

   4900.07  12.261    223
   3423.56   8.567    148
   3418.44   8.554    258
   3413.12   8.541    145
   3141.67   7.862    717
   3134.71   7.844    804
   3133.25   7.840    627
   3016.75   7.549     76
   3015.47   7.546    129
   3014.37   7.543     99
   3010.89   7.534    112
   3008.33   7.528    414
   3005.95   7.522    163
   3002.28   7.513    250
   3001.00   7.510    375
   2999.72   7.506    231
   2995.87   7.497     56
   2990.19   7.483    632
   2983.97   7.467    472
   2982.50   7.463    794
   2977.19   7.450    163
   2975.54   7.446    313
   2974.26   7.443    214
   1404.15   3.514    238
   1397.01   3.496    553
   1391.52   3.482    559
   1384.37   3.464    268
   1377.78   3.448     38
   1377.41   3.447     38
   1377.05   3.446     37
   1376.13   3.444     36
   1375.76   3.443     35
   1375.03   3.441     34
   1373.93   3.438     32
   1372.83   3.436     30
   1029.21   2.576     38
   1023.53   2.562    513
   1016.39   2.544   1000
   1009.25   2.526    769
    994.96   2.490     30

in DMSO-d6