2-羥基-6-甲基煙酸(38116-61-9)質(zhì)譜(MS)

產(chǎn)品名稱:2-羥基-6-甲基煙酸

CAS:38116-61-9

分子式:C7H7NO3

分子量: 153.14

InChI:InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)

InChIKey: XRIHTJYXIHOBDQ-UHFFFAOYSA-N

Smiles:C1(=O)NC(C)=CC=C1C(O)=O

Mass

MS-IW-4058          
2-hydroxy-6-methyl-3-pyridinecarboxylic acid
C7H7NO3             (Mass of molecular ion:    153)

   Source Temperature: 130 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      15.0       1.8
      18.0       3.1
      26.0       1.2
      27.0       5.7
      28.0       4.9
      29.0       1.0
      32.5       1.1
      37.0       4.2
      38.0       8.8
      39.0      16.4
      40.0       3.7
      41.0       4.1
      42.0      17.9
      43.0       1.6
      44.0       1.6
      45.0       2.3
      48.5       1.6
      50.0       3.0
      51.0       5.3
      52.0      14.0
      53.0      23.6
      53.5       1.0
      54.0       4.0
      55.0       2.4
      60.5       3.8
      61.0       1.2
      62.0       1.8
      62.5       1.9
      63.0       3.8
      64.0       4.3
      65.0       3.7
      66.0       5.1
      67.0       1.6
      68.0       3.5
      78.0       3.4
      79.0      14.8
      80.0      40.5
      81.0      10.7
      91.0       2.1
      92.0       1.3
     106.0       3.4
     107.0      17.9
     108.0      24.9
     109.0     100.0
     110.0       7.3
     120.0       4.8
     135.0       3.4
     136.0      12.7
     137.0       1.0
     153.0      61.0
     154.0       6.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₇ N O₃	0.036 g : 0.5 ml DMSO-d₆
2-hydroxy-6-methyl-3-pyridinecarboxylic acid

    Assign.     Shift(ppm)

      A     *1     14.
      B     *1     13.3
      C             8.275
      D             6.544
      E             2.392
     
     J(C,D)=7.3HZ

     Hz     ppm     Int.

   5316.41  13.303     34
   3311.28   8.286    251
   3303.96   8.268    258
   2619.38   6.555    154
   2611.82   6.536    152
    956.05   2.393   1000
    944.58   2.364     22

in DMSO-d6