399-76-8

5-氟吲哚-2-羧酸(399-76-8)質譜(MS)

產品名稱:5-氟吲哚-2-羧酸

CAS:399-76-8

分子式:C9H6FNO2

分子量: 179.15

InChI:InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N

Smiles:N1C2=C(C=C(F)C=C2)C=C1C(O)=O

Mass

MS2014-05058CW      
5-fluoro-2-indolecarboxylic acid
C9H6FNO2            (Mass of molecular ion:    179)

   Source Temperature: 250 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      18.0       1.6
      50.0       1.1
      57.0       5.1
      61.0       1.1
      62.0       2.1
      63.0       1.7
      66.5       2.1
      67.0       1.7
      75.0       1.3
      80.0       1.4
      80.5       8.9
      81.0       5.4
      82.0       1.5
      86.0       1.1
      87.0       1.9
      88.0       1.0
      89.5       1.7
      95.0       1.6
     105.0       2.1
     106.0       6.4
     107.0      19.8
     108.0       2.8
     113.0       1.2
     114.0       1.2
     132.0      10.1
     133.0      73.9
     134.0       9.4
     135.0       1.2
     150.0       1.7
     160.0       1.4
     161.0     100.0
     162.0      11.6
     178.0       1.1
     179.0      54.1
     180.0       5.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₆ F N O₂	0.041 g : 0.5 ml DMSO-d₆
5-fluoro-2-indolecarboxylic acid

    Assign.     Shift(ppm)

      A     *1     13.1
      B     *1     11.93
      C             7.482
      D             7.439
      E             7.14
      G             7.12
     
     J(F-19,C) = 4.6 HZ.
     J(F-19,D) = 9.8 HZ.

     Hz     ppm     Int.

   5246.58  13.128     31
   4768.80  11.933    383
   2997.56   7.501    319
   2992.92   7.489    339
   2988.77   7.479    373
   2983.89   7.467    366
   2979.25   7.455    394
   2976.81   7.449    401
   2969.48   7.431    388
   2967.04   7.425    374
   2865.97   7.172    330
   2863.28   7.165    313
   2856.45   7.148    501
   2854.00   7.142    440
   2848.39   7.128    727
   2847.66   7.126   1000
   2846.19   7.122    828
   2845.46   7.120    816

in DMSO-d6