2124-55-2

吲哚-4-羧酸(2124-55-2)質(zhì)譜(MS)

產(chǎn)品名稱:吲哚-4-羧酸

CAS:2124-55-2

分子式:C9H7NO2

分子量: 161.16

InChI:InChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)

InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N

Smiles:N1C2=C(C(C(O)=O)=CC=C2)C=C1

Mass

MS-IW-1332          
4-indolecarboxylic acid
C9H7NO2             (Mass of molecular ion:    161)

   Source Temperature: 170 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      58.0       1.1
      62.0       1.7
      63.0       2.7
      66.5       1.6
      77.0       1.4
      87.0       1.0
      88.0       1.3
      89.0       7.6
      90.0       1.8
     104.0       1.4
     105.0       1.2
     114.0       1.0
     115.0       2.2
     116.0      26.1
     117.0       3.0
     132.0       1.2
     133.0       1.6
     144.0      51.8
     145.0       5.4
     160.0       1.4
     161.0     100.0
     162.0      10.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₇ N O₂	0.038 g : 0.5 ml DMSO-d₆
4-indolecarboxylic acid

    Assign.     Shift(ppm)

      A            12.6
      B            11.42
      C             7.767
      D             7.692
      E             7.527
      F             7.207
      G             7.015

     Hz     ppm     Int.

   4565.61  11.425    285
   3108.89   7.780    828
   3107.79   7.777    856
   3105.59   7.771     51
   3104.49   7.769     54
   3101.38   7.761    958
   3100.46   7.758    925
   3079.21   7.705    532
   3078.30   7.703    846
   3077.38   7.701    487
   3071.15   7.685    614
   3070.24   7.683    932
   3069.32   7.681    518
   3011.07   7.535    656
   3008.33   7.528    992
   3005.40   7.521    664
   3001.55   7.511     33
   2887.99   7.227    711
   2884.51   7.218     38
   2883.96   7.217     37
   2880.29   7.208   1000
   2876.63   7.198     39
   2872.60   7.188    633
   2806.48   7.023    473
   2805.56   7.021    524
   2804.46   7.018    612
   2803.55   7.016    851
   2802.63   7.013    568
   2801.35   7.010    513
   2800.62   7.008    428

in DMSO-d6