ALPHA-HYDROXYHIPPURIC ACID(16555-77-4) Raman

Product NameALPHA-HYDROXYHIPPURIC ACID

CAS 16555-77-4

Molecular FormulaC9H9NO4

Molecular Weight195.17

InChIInChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)

InChIKey GCWCVCCEIQXUQU-UHFFFAOYSA-N

SmilesC(O)(=O)C(NC(=O)C1=CC=CC=C1)O

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Mass

MS-NW-7248          
alpha-hydroxyhippuric acid
C9H9NO4             (Mass of molecular ion:    195)

   Source Temperature: 190 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       1.3
      18.0       5.6
      27.0       1.8
      28.0       4.6
      29.0      19.8
      30.0      12.4
      37.0       1.6
      38.0       2.4
      39.0       2.9
      44.0       6.6
      45.0      11.3
      46.0       4.8
      46.5       2.5
      49.0       1.0
      50.0      11.7
      51.0      26.1
      52.0       3.9
      56.0       1.4
      63.0       1.0
      65.0       1.3
      73.0       1.1
      74.0       5.0
      75.0       3.0
      76.0       4.6
      77.0      78.2
      78.0       9.9
     104.0       2.2
     105.0     100.0
     106.0      13.8
     107.0       1.0
     121.0      57.9
     122.0       5.0
     149.0       7.4
     150.0       3.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₉ N O₄	0.048 g : 0.5 ml DMSO-d₆
alpha-hydroxyhippuric acid

    Assign.     Shift(ppm)

      A     *1     13.
      B             9.291
      C             7.926
      D             7.555
      E             7.484
      F     *1      6.
      G             5.64
     
     J(B,G)=8.1HZ

     Hz     ppm     Int.

   3717.29   9.302    391
   3709.23   9.282    403
   3172.61   7.939    845
   3167.48   7.926    253
   3165.53   7.921    939
   3164.06   7.918    780
   3154.05   7.893     32
   3030.27   7.583     83
   3029.05   7.580    165
   3027.59   7.576    120
   3023.93   7.567    119
   3021.48   7.561    492
   3019.53   7.556    188
   3015.63   7.546    246
   3014.40   7.543    437
   3012.94   7.539    278
   2998.78   7.504    714
   2992.68   7.489    516
   2991.21   7.485   1000
   2985.84   7.472    180
   2984.13   7.467    415
   2983.15   7.465    324
   2259.28   5.654    620
   2251.22   5.633    624

DMSO-d6