67801-07-4

(E)-3-(三氟甲基)肉桂酸(67801-07-4)质谱(MS)

产品名称:(E)-3-(三氟甲基)肉桂酸

CAS:67801-07-4

分子式:C10H7F3O2

分子量: 216.16

InChI:InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+

InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N

Smiles:C(O)(=O)/C=C/C1=CC=CC(C(F)(F)F)=C1

Mass

MS-NW-6720          
trans-3-(trifluoromethyl)cinnamic acid
C10H7F3O2           (Mass of molecular ion:    216)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       2.8
      26.0       1.2
      27.0       2.5
      28.0       2.0
      29.0       1.1
      31.0       1.2
      37.0       1.4
      38.0       2.7
      39.0       4.7
      42.0       2.0
      43.0       1.1
      44.0       2.9
      45.0       6.4
      49.0       1.3
      50.0      11.8
      51.0      12.5
      52.0       2.3
      53.0       1.3
      54.0       2.1
      55.0       1.4
      57.0       2.8
      60.0       1.2
      61.0       1.9
      62.0       4.1
      63.0       6.6
      65.0       1.6
      69.0       7.1
      70.0       2.6
      71.0       3.2
      73.0       1.3
      74.0       8.5
      74.5       1.2
      75.0      16.1
      75.5       1.3
      76.0       8.4
      77.0       4.3
      81.0       2.1
      85.0       1.6
      86.0       1.1
      87.0       1.5
      88.0       1.1
      89.0       1.4
      90.0       1.8
      91.0      11.3
      92.0       1.1
      94.0       1.6
      95.0       6.4
      96.0       2.0
      98.0       2.3
      99.0       4.1
     100.0       1.6
     101.0       7.7
     102.0      16.8
     103.0       5.7
     107.0       1.4
     109.0       2.8
     114.0       1.1
     118.0       1.5
     119.0      10.1
     120.0       6.7
     121.0       1.8
     125.0       5.5
     126.0       2.2
     127.0       5.0
     131.0       1.0
     133.0       1.0
     139.0       1.1
     140.0       4.0
     143.0       1.1
     144.0       1.0
     145.0      10.7
     146.0       2.8
     147.0      19.6
     148.0       2.2
     149.0       1.6
     150.0       1.3
     151.0      59.1
     152.0       7.1
     159.0      12.0
     160.0       1.8
     167.0       3.2
     168.0       5.6
     169.0       9.4
     170.0      22.3
     171.0      39.2
     172.0       5.2
     173.0       3.2
     175.0       4.3
     179.0       1.2
     187.0       2.1
     188.0       8.4
     189.0       1.0
     195.0       1.9
     196.0       1.3
     197.0      17.5
     198.0      10.6
     199.0      39.3
     200.0       4.6
     215.0      73.4
     216.0     100.0
     217.0      11.5
     218.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₇ F₃ O₂	0.036 g : 0.5 ml DMSO-d₆
trans-3-(trifluoromethyl)cinnamic acid

    Assign.     Shift(ppm)

      A            12.
      B             8.088
      C             8.040
      D             7.765
      E             7.713
      F             7.667
      G             6.744
     
     J(E,G)=16.1HZ

     Hz     ppm     Int.

   3232.18   8.088    870
   3224.85   8.070     50
   3217.29   8.051    478
   3209.47   8.031    535
   3108.15   7.778    396
   3100.34   7.758    589
   3090.82   7.734    832
   3074.71   7.694    900
   3071.29   7.685    475
   3063.23   7.665    666
   3055.66   7.646    279
   2703.13   6.764   1000
   2687.01   6.724    913

DMSO-d6