二乙基 2-(2-氰基乙基)丙二酸(17216-62-5)質(zhì)譜(MS)

產(chǎn)品名稱:二乙基 2-(2-氰基乙基)丙二酸

CAS:17216-62-5

分子式:C10H15NO4

分子量: 213.23

InChI:InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3

InChIKey: YJJLOESDBPRZIP-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C(CCC#N)C(OCC)=O

Mass

MS-IW-0228          
diethyl (2-cyanoethyl)malonate
C10H15NO4           (Mass of molecular ion:    213)

   Source Temperature: 260 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.9
      18.0       2.4
      26.0       2.3
      27.0      25.3
      28.0       7.3
      29.0      87.2
      30.0       2.4
      31.0       5.3
      39.0       5.7
      40.0       1.7
      41.0      36.8
      42.0       4.1
      43.0       4.8
      44.0       2.2
      45.0       8.4
      54.0       3.8
      55.0      85.0
      56.0       3.6
      58.0       1.0
      66.0       3.0
      67.0       1.8
      68.0      31.3
      69.0      75.9
      70.0       4.9
      73.0      62.9
      74.0       2.1
      82.0       2.6
      83.0       1.0
      84.0       1.6
      85.0       2.7
      86.0       5.6
      87.0       1.1
      88.0       3.5
      94.0       4.9
      95.0      16.2
      96.0     100.0
      97.0       6.5
      99.0       4.2
     101.0      81.6
     102.0       4.6
     104.0       1.6
     105.0       1.9
     112.0       6.2
     113.0       2.5
     114.0       5.4
     115.0       2.2
     122.0       4.4
     124.0       5.2
     127.0       5.5
     129.0       3.3
     132.0       3.3
     133.0       7.4
     140.0      14.3
     141.0      23.3
     142.0       2.7
     145.0       2.8
     158.0       1.8
     160.0      10.1
     167.0       1.0
     168.0      66.9
     169.0       7.0
     173.0       3.7
     186.0       9.3
     214.0       4.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₅ N O₄	0.05 ml : 0.5 ml CDCl₃
diethyl (2-cyanoethyl)malonate

    Assign.     Shift(ppm)

      A     *1      4.231
      B     *1      4.225
      C             3.505
      D             2.520
      E             2.243
      F             1.287

     Hz     ppm     Int.

   1705.81   4.269     45
   1702.15   4.260     96
   1699.10   4.252    116
   1695.07   4.242    281
   1692.02   4.234    300
   1687.87   4.224    305
   1684.81   4.216    304
   1680.79   4.206    128
   1677.73   4.198    110
   1674.07   4.189     49
   1408.20   3.524     90
   1400.88   3.506    193
   1393.68   3.488     99
   1015.14   2.541    129
   1007.69   2.522    299
   1000.61   2.504    177
    906.86   2.270     84
    899.78   2.252    227
    892.58   2.234    211
    885.01   2.215     66
    521.97   1.307    598
    514.77   1.289   1000
    507.69   1.271    650

in CDCl3