苯基氰基乙酸乙酯(4553-07-5)核磁圖(¹HNMR)

產品名稱:苯基氰基乙酸乙酯

CAS:4553-07-5

分子式:C11H11NO2

分子量: 189.21

InChI:InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3

InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(C#N)C(=O)OCC

Mass

MS-IW-0076          
ethyl 2-cyano-2-phenylacetate
C11H11NO2           (Mass of molecular ion:    189)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.4
      29.0      22.6
      39.0       3.2
      50.0       1.4
      51.0       1.9
      62.0       1.6
      63.0       4.7
      64.0       1.4
      65.0       1.2
      77.0       1.3
      88.0       1.7
      89.0      13.4
      90.0      15.9
      91.0       1.7
     105.0       1.2
     114.0       1.3
     115.0       3.4
     116.0      43.4
     117.0     100.0
     118.0       9.5
     130.0       1.2
     143.0       1.7
     144.0       1.7
     145.0       7.9
     189.0       2.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₁ N O₂	0.05 ml : 0.5 ml CDCl₃
ethyl 2-cyano-2-phenylacetate

    Assign.     Shift(ppm)

      A             7.45
      B          7.41 to 7.37
      C             4.745
      D     *1      4.21
      E     *1      4.20
      F             1.236

     Hz     ppm     Int.

   2983.15   7.465    138
   2980.96   7.459    135
   2979.00   7.455     87
   2977.42   7.451    121
   2976.68   7.449    116
   2975.22   7.445    267
   2973.39   7.440    291
   2970.58   7.433     52
   2964.48   7.418     67
   2962.89   7.414     44
   2960.69   7.409    104
   2958.86   7.404     90
   2956.18   7.397    256
   2955.32   7.395    299
   2953.61   7.391    151
   2952.03   7.387    172
   2949.46   7.381    393
   2948.12   7.377    404
   2944.95   7.369    108
   2942.99   7.364     69
   1896.36   4.746    505
   1696.78   4.246     33
   1693.12   4.237     84
   1690.43   4.230     93
   1685.91   4.219    247
   1683.35   4.213    255
   1678.83   4.201    259
   1676.15   4.195    260
   1671.63   4.183     98
   1669.07   4.177     91
   1665.41   4.168     36
    501.34   1.255    546
    494.26   1.237   1000
    487.06   1.219    569

in CDCl3