4468-48-8

2-苯基乙酰基乙腈(4468-48-8)质谱(MS)

产品名称:2-苯基乙酰基乙腈

CAS:4468-48-8

分子式:C10H9NO

分子量: 159.19

InChI:InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3

InChIKey: KHNWFTMUBKJWRZ-UHFFFAOYSA-N

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

Mass

MS-IW-2754          
2-phenylacetoacetonitrile
C10H9NO             (Mass of molecular ion:    159)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       3.7
      27.0       1.1
      28.0       1.0
      38.0       1.9
      39.0       6.9
      42.0       1.0
      43.0      92.7
      44.0       2.7
      50.0       4.1
      51.0       5.6
      52.0       1.4
      61.0       1.3
      62.0       3.7
      63.0       9.5
      64.0       3.3
      65.0       2.0
      74.0       1.4
      75.0       1.3
      76.0       1.4
      77.0       4.6
      87.0       1.4
      88.0       2.5
      89.0      17.6
      90.0      18.5
      91.0       2.1
     105.0       3.9
     114.0       1.2
     115.0       1.5
     116.0      16.1
     117.0     100.0
     118.0       9.5
     122.0       1.0
     149.0       1.0
     159.0       6.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₉ N O	0.056 g : 0.5 ml DMSO-d₆
2-phenylacetoacetonitrile

    Assign.     Shift(ppm)

      A            11.7
      B             7.646
      C             7.361
      D             7.206
      E             2.355

     Hz     ppm     Int.

   3061.07   7.660    159
   3059.84   7.657    194
   3057.86   7.652     64
   3052.52   7.638    211
   3051.45   7.636    194
   3049.47   7.631     40
   2951.35   7.385     34
   2949.83   7.382    136
   2947.85   7.377     63
   2942.35   7.363    218
   2935.94   7.347     65
   2934.11   7.342    150
   2932.28   7.338     32
   2887.88   7.227     46
   2886.66   7.223     84
   2885.44   7.220     49
   2880.86   7.209     46
   2879.33   7.205    125
   2877.66   7.201     45
   2873.08   7.189     33
   2871.86   7.186     55
   2870.79   7.184     31
    941.16   2.355   1000

in DMSO-d6

KBr disc

nujol mull

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