29540-81-6

1-(三氟代甲烷磺酰基)咪唑(29540-81-6)核磁图(¹³CNMR)

产品名称:1-(三氟代甲烷磺酰基)咪唑

CAS:29540-81-6

分子式:C4H3F3N2O2S

分子量: 200.14

InChI:InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H

InChIKey: YGABUCCNCBMODG-UHFFFAOYSA-N

Smiles:C1N(S(C(F)(F)F)(=O)=O)C=CN=1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9013          
1-((trifluoromethyl)sulfonyl)imidazole
C4H3F3N2O2S         (Mass of molecular ion:    200)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       9.2
      38.0       2.2
      39.0       5.8
      40.0      60.4
      41.0       6.8
      48.0       3.3
      59.0       1.1
      60.0       4.4
      64.0       1.6
      66.0       2.9
      67.0       8.3
      69.0     100.0
      70.0       1.3
      71.0       2.0
      72.0       2.5
      78.0       4.0
      82.0       2.5
      86.0      12.8
      87.0       1.0
      89.0       2.1
      90.0       5.0
      96.0       2.4
     109.0       8.2
     116.0       2.4
     117.0       9.6
     133.0       4.5
     135.0       4.0
     136.0       7.0
     200.0      55.1
     201.0       3.5
     202.0       2.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₄ H₃ F₃ N₂ O₂ S	0.046 g : 0.5 ml CDCl₃
1-((trifluoromethyl)sulfonyl)imidazole

    Assign.     Shift(ppm)

      A             8.020
      B             7.374
      C             7.292
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3205.20   8.021    991
   2948.49   7.378    654
   2947.27   7.375   1000
   2938.35   7.353     22
   2926.15   7.322     21
   2925.54   7.321     21
   2915.77   7.296    900
   2915.04   7.294    963
   2914.06   7.292    919
   2913.33   7.290    994
   2906.98   7.274     25
   2905.15   7.270     21

in CDCl3