6480-68-8

喹啉-3-羧酸(6480-68-8)質譜(MS)

產品名稱:喹啉-3-羧酸

CAS:6480-68-8

分子式:C10H7NO2

分子量: 173.17

InChI:InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)

InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N

Smiles:N1C2C(=CC=CC=2)C=C(C(O)=O)C=1

Mass

MS-NW-7168          
3-quinolinecarboxylic acid
C10H7NO2            (Mass of molecular ion:    173)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.8
      18.0       9.0
      27.0       1.1
      28.0       1.5
      37.0       1.3
      38.0       2.0
      39.0       2.7
      45.0       1.8
      49.0       1.3
      50.0       8.0
      50.5       1.1
      51.0       9.2
      52.0       2.1
      53.0       1.0
      61.0       1.5
      62.0       2.8
      63.0       4.5
      64.0       6.2
      64.5       1.0
      73.0       1.1
      74.0       6.4
      75.0      12.8
      76.0       5.3
      77.0       3.6
      77.5       2.2
      78.0       2.4
      86.5       4.2
      87.0       1.3
      89.0       2.8
      90.0       2.0
      98.0       1.2
      99.0       1.7
     100.0       3.4
     101.0      20.6
     102.0       4.9
     103.0       1.1
     117.0       1.2
     127.0      33.3
     128.0      43.9
     129.0       5.8
     144.0       1.5
     145.0       1.5
     155.0      32.2
     156.0      24.7
     157.0       3.2
     172.0       1.0
     173.0     100.0
     174.0      12.1
     175.0       1.1

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₁₀ H₇ N O₂	0.048 g : 0.5 ml DMSO-d₆
3-quinolinecarboxylic acid

    Assign.     Shift(ppm)

      A            13.
      B             9.398
      C             9.017
      D             8.23
      E             8.14
      F     *1      7.95
      G     *1      7.75
     
     D,E,F AND G WERE CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    842.87   9.412    920
    840.72   9.388   1000
    808.79   9.031    941
    808.30   9.026    949
    806.64   9.007    874
    741.70   8.282    431
    740.63   8.270    416
    739.84   8.261    428
    736.52   8.224    387
    734.28   8.199    925
    732.03   8.174    657
    728.13   8.131    751
    727.34   8.122    822
    726.56   8.113    750
    724.02   8.085    135
    722.46   8.067    106
    721.97   8.062    108
    719.82   8.038    495
    718.16   8.019    576
    715.92   7.994    123
    713.18   7.964    887
    711.52   7.945    661
    709.77   7.926    260
    707.91   7.905     92
    704.88   7.871    507
    703.03   7.850    431
    700.78   7.825    658
    699.22   7.808    592
    696.97   7.783    108
    696.09   7.773     98
    694.04   7.750    371
    692.77   7.736    520
    691.31   7.719    440
    688.09   7.684     70
    686.23   7.663    245
    684.67   7.645    220

¹H NMR	399.65 MHz
C₁₀ H₇ N O₂	0.039 g : 0.5 ml DMSO-d₆
3-quinolinecarboxylic acid

    Assign.     Shift(ppm)

      A            13.
      B             9.398
      C             9.024
      D             8.232
      E             8.159
      F             7.952
      G             7.752

     Hz     ppm     Int.

   3756.84   9.401   1000
   3754.88   9.396    960
   3607.42   9.027    849
   3605.71   9.023    800
   3294.92   8.245    495
   3294.19   8.243    493
   3286.62   8.224    544
   3285.64   8.222    522
   3265.63   8.172    523
   3257.08   8.150    636
   3186.77   7.974    353
   3185.30   7.971    357
   3179.69   7.957    457
   3178.22   7.953    631
   3176.76   7.949    336
   3171.39   7.936    359
   3169.92   7.932    331
   3105.96   7.772    377
   3104.74   7.769    371
   3098.88   7.754    405
   3097.90   7.752    614
   3096.68   7.749    400
   3090.82   7.734    311
   3089.84   7.732    289

KBr disc