16136-58-6

1-甲基吲哚-2-甲酸(16136-58-6)红外图谱(IR2)

产品名称:1-甲基吲哚-2-甲酸

CAS:16136-58-6

分子式:C10H9NO2

分子量: 175.18

InChI:InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)

InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N

Smiles:N1(C)C2=C(C=CC=C2)C=C1C(O)=O

Mass

MS-NW-6694          
1-methyl-2-indolecarboxylic acid
C10H9NO2            (Mass of molecular ion:    175)

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

      15.0       1.2
      18.0       3.1
      27.0       1.1
      28.0       1.4
      38.0       1.6
      39.0       4.2
      44.0       4.2
      45.0       1.3
      50.0       2.9
      51.0       5.5
      52.0       1.7
      61.0       1.3
      62.0       3.9
      63.0       7.1
      64.0       2.8
      64.5       2.0
      65.0       2.2
      74.0       1.9
      75.0       2.4
      76.0       2.3
      77.0       8.1
      78.0       2.2
      78.5       3.8
      79.0       1.6
      87.0       1.8
      87.5       2.3
      88.0       2.7
      89.0      22.1
      90.0       3.9
      91.0       1.5
     101.0       2.1
     102.0       4.4
     103.0       5.3
     104.0       1.4
     114.0       1.8
     115.0       2.8
     116.0       4.3
     117.0       1.2
     118.0       2.5
     128.0      10.3
     129.0      13.4
     130.0      25.9
     131.0      12.7
     132.0       2.0
     144.0       2.9
     147.0       1.0
     156.0       2.3
     158.0       8.9
     159.0       1.1
     174.0      20.2
     175.0     100.0
     176.0      12.2
     177.0       1.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₉ N O₂	0.033 g : 0.5 ml DMSO-d₆
1-methyl-2-indolecarboxylic acid

    Assign.     Shift(ppm)

      A            13.0
      B             7.688
      C             7.557
      D             7.340
      E             7.257
      F             7.137
      G             4.042
     
     J(B,D)=1.2HZ
     J(B,F)=8.1HZ
     J(C,D)=8.6HZ
     J(C,E)=0.9HZ
     J(C,F)=0.9HZ
     J(D,F)=7.0HZ

     Hz     ppm     Int.

   3077.93   7.702     62
   3077.01   7.700    106
   3076.10   7.697     90
   3069.87   7.682     69
   3068.95   7.680    113
   3068.04   7.677     95
   3025.73   7.571     84
   3024.81   7.569     96
   3017.12   7.550    103
   3016.39   7.548    116
   2941.84   7.362     56
   2940.55   7.358     69
   2934.88   7.344     72
   2933.41   7.340    100
   2932.13   7.337     70
   2926.27   7.323     61
   2925.17   7.320     67
   2900.99   7.259    233
   2900.08   7.257    267
   2860.14   7.157     67
   2859.23   7.155     82
   2853.18   7.140     66
   2852.09   7.137    120
   2851.17   7.135     96
   2845.13   7.120     59
   2844.21   7.117     67
   1615.53   4.043   1000

KBr disc