953-26-4

4-硝基肉桂酸乙酯(953-26-4)質譜(MS)

產品名稱:4-硝基肉桂酸乙酯

CAS:953-26-4

分子式:C11H11NO4

分子量: 221.21

InChI:InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3

InChIKey: PFBQVGXIMLXCQB-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C=CC1=CC=C([N+]([O-])=O)C=C1

Mass

MS-IW-7211          
ethyl 4-nitrocinnamate
C11H11NO4           (Mass of molecular ion:    221)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.7
      27.0       3.1
      28.0       1.4
      29.0       6.8
      30.0       2.3
      39.0       1.9
      45.0       4.7
      50.0       5.3
      51.0       6.9
      52.0       2.3
      62.0       1.0
      63.0       3.7
      64.0       1.0
      65.0       2.3
      69.0       1.6
      74.0       3.0
      75.0       5.1
      76.0      10.0
      77.0       3.4
      89.0       3.9
      90.0       7.6
      91.0       5.9
      92.0       2.5
     101.0       4.5
     102.0      22.8
     103.0       4.0
     117.0       1.0
     118.0       7.6
     119.0       2.2
     129.0       5.0
     130.0      32.8
     131.0       5.0
     146.0       6.8
     147.0       5.0
     148.0       2.7
     149.0       4.6
     158.0       2.4
     159.0       2.6
     160.0       6.2
     163.0       1.1
     174.0       3.7
     175.0       3.7
     176.0     100.0
     177.0      11.9
     178.0       1.4
     192.0       6.1
     193.0      43.6
     194.0       4.8
     204.0      12.2
     205.0       2.9
     206.0       1.1
     207.0       1.4
     220.0       1.4
     221.0      38.8
     222.0       5.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₁ N O₄	0.040 g : 0.5 ml DMSO-d₆
ethyl 4-nitrocinnamate

    Assign.     Shift(ppm)

      A             8.233
      B             8.001
      C             7.740
      D             6.832
      E             4.230
      F             1.289

     Hz     ppm     Int.

   3297.49   8.251     65
   3295.29   8.246    390
   3293.33   8.241    134
   3288.33   8.229    163
   3286.38   8.224    469
   3283.94   8.218     64
   3203.98   8.017     76
   3201.78   8.012    416
   3199.83   8.007    137
   3194.70   7.994    130
   3192.87   7.990    349
   3190.43   7.984     52
   3101.81   7.762    215
   3085.57   7.721    234
   2738.16   6.852    360
   2722.05   6.812    330
   1701.29   4.257    145
   1694.21   4.240    450
   1687.13   4.222    454
   1680.05   4.204    145
    522.46   1.308    489
    515.38   1.290   1000
    508.30   1.272    474

in DMSO-d6