Trigonelline(535-83-1) ¹³C NMR

Product NameTrigonelline

CAS 535-83-1

Molecular FormulaC7H7NO2

Molecular Weight137.14

InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N

SmilesC1(C([O-])=O)=CC=C[N+](C)=C1

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Mass

MS-NW-2151          
1-methylpyridinium 3-carboxylate
C7H7NO2 H2O         (Mass of molecular ion:    137)

   Source Temperature: 210 °C
   Sample Temperature: 230 °C
   Direct, 75 eV

      12.0       1.2
      15.0       1.6
      16.0       3.7
      17.0       1.4
      18.0       6.7
      22.0       1.3
      26.0       1.2
      27.0       2.2
      28.0      11.0
      29.0       1.2
      30.0       6.0
      31.0       3.7
      39.0       1.9
      41.0       1.5
      42.0       2.8
      44.0     100.0
      45.0       1.2
      50.0       1.7
      51.0       3.3
      52.0       4.9
      53.0       2.2
      67.0       1.1
      78.0       3.7
      79.0       7.8
      80.0       1.0
      93.0       2.0
      94.0      14.4
      95.0       5.7
     106.0       2.0
     135.0       1.7
     137.0       1.1
     156.0       1.6

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₇ N O₂	0.042 g : 0.5 ml D₂O
1-methylpyridinium-3-carboxylate

    Assign.     Shift(ppm)

      A             9.157
      B             8.892
      C             8.855
      D             8.127
      E             4.498

     Hz     ppm     Int.

   3659.91   9.158    220
   3556.88   8.900    124
   3550.78   8.885    130
   3544.56   8.870     91
   3543.33   8.867    133
   3536.50   8.849     95
   3535.28   8.846    139
   3254.88   8.145     79
   3248.54   8.129     93
   3247.07   8.125     94
   3240.72   8.109     73
   1797.61   4.498   1000

in D2O