495-69-2

马尿酸(495-69-2)Raman光谱

产品名称:马尿酸

CAS:495-69-2

分子式:C9H9NO3

分子量: 179.17

InChI:InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N

Smiles:C(O)(=O)CNC(=O)C1=CC=CC=C1

Mass

MS-NW-0356          
hippuric acid
C9H9NO3             (Mass of molecular ion:    179)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.6
      27.0       1.1
      28.0       1.5
      30.0       1.1
      39.0       1.1
      50.0       5.3
      51.0      15.7
      52.0       1.2
      74.0       1.8
      75.0       1.4
      76.0       2.8
      77.0      49.1
      78.0       3.7
     105.0     100.0
     106.0       8.0
     117.0       1.3
     134.0      13.0
     135.0      22.3
     136.0       2.0
     161.0       3.2
     179.0       4.4

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₉ H₉ N O₃	0.038 g : 0.5 ml DMSO-d₆
hippuric acid

    Assign.     Shift(ppm)

      A             8.82
      B             7.89
      C          7.67 to 7.34
      D             5.
      E             3.962
     
     J(A,D)=5.8HZ.
     COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.

     Hz     ppm     Int.

    796.09   8.889    102
    793.85   8.864     68
    793.26   8.858     67
    790.14   8.823    205
    786.43   8.782     67
    784.38   8.759    106
    712.60   7.957    391
    710.64   7.935    474
    708.98   7.917    158
    707.42   7.899    326
    706.64   7.891    299
    705.86   7.882    403
    702.83   7.848    711
    700.88   7.826    129
    679.98   7.593    113
    678.42   7.576    218
    677.44   7.565    168
    675.59   7.544    990
    673.73   7.523    975
    670.61   7.488    409
    669.24   7.473    325
    668.36   7.463    471
    665.33   7.429     97
    663.77   7.412    130
    659.38   7.363     48
    357.91   3.997   1000
    354.69   3.961    118
    352.05   3.931    981

DMSO-d6