77359-11-6

丙二酸单对硝基苄酯(77359-11-6)质谱(MS)

产品名称:丙二酸单对硝基苄酯

CAS:77359-11-6

分子式:C10H9NO6

分子量: 239.18

InChI:InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)

InChIKey: RIGFMUNSTCPGNP-UHFFFAOYSA-N

Smiles:C(OCC1=CC=C([N+]([O-])=O)C=C1)(=O)CC(O)=O

Mass

MS-IW-7575          
4-nitrobenzyl hydrogen malonate
C10H9NO6            (Mass of molecular ion:    239)

   Source Temperature: 160 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      14.0       3.0
      15.0       1.1
      18.0       4.6
      27.0       1.4
      28.0       5.9
      29.0       1.6
      30.0       5.5
      31.0       1.2
      38.0       1.0
      39.0       3.8
      40.0       1.0
      41.0       4.2
      42.0      25.1
      43.0      41.3
      44.0      53.1
      45.0       1.6
      50.0       4.7
      51.0       9.1
      52.0       2.7
      53.0       1.7
      60.0       4.3
      62.0       1.5
      63.0       5.8
      64.0       1.9
      65.0       1.5
      66.0       1.0
      74.0       1.7
      75.0       2.1
      76.0       3.4
      77.0      20.7
      78.0      13.4
      79.0       5.1
      87.0       4.7
      89.0      33.6
      90.0       6.3
      91.0       1.4
      92.0       1.2
      94.0       2.8
     104.0       1.2
     105.0       5.5
     106.0      18.1
     107.0      10.2
     108.0       6.0
     120.0       1.5
     121.0       2.2
     122.0       2.7
     123.0       1.0
     124.0       3.3
     125.0       1.2
     135.0       4.2
     136.0      21.8
     137.0       3.5
     150.0       2.8
     151.0       2.5
     152.0      19.7
     153.0     100.0
     154.0       8.4
     193.0       2.3
     195.0      19.1
     196.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₉ N O₆	0.042 g : 0.5 ml DMSO-d₆
4-nitrobenzyl hydrogen malonate

    Assign.     Shift(ppm)

      A            12.9
      B             8.242
      C             7.668
      D             5.316
      E             3.539

     Hz     ppm     Int.

   5162.61  12.918     93
   3301.21   8.261     61
   3298.85   8.255    366
   3296.93   8.250    149
   3292.02   8.238    138
   3290.09   8.233    407
   3287.53   8.227     65
   3069.79   7.682     60
   3067.43   7.676    325
   3066.79   7.674    304
   3065.30   7.670    147
   3058.46   7.653    332
   2124.87   5.317    650
   1414.59   3.540   1000
   1410.74   3.530     43

in DMSO-d6