3465-72-3

尿刊酸(3465-72-3)质谱(MS)

产品名称:尿刊酸

CAS:3465-72-3

分子式:C6H6N2O2

分子量: 138.12

InChI:InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N

Smiles:C(O)(=O)/C=C/C1NC=NC=1

Mass

MS-NW-1964          
trans-3-(4-imidazolyl)acrylic acid
C6H6N2O2            (Mass of molecular ion:    138)

   Source Temperature: 140 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       3.4
      26.0       2.0
      27.0       4.3
      28.0      25.1
      29.0       2.9
      37.0       7.2
      38.0      21.1
      39.0      51.2
      40.0      12.1
      41.0      11.5
      42.0       1.2
      44.0       2.4
      45.0       4.9
      46.5       2.3
      50.0       1.4
      51.0       1.9
      52.0       4.2
      53.0       1.6
      54.0       4.5
      55.0       7.5
      63.0       1.2
      64.0       2.8
      65.0      14.8
      66.0      20.7
      67.0       5.7
      68.0      24.0
      69.0       1.5
      81.0       2.7
      82.0       1.2
      83.0       1.0
      84.0       1.6
      92.0      19.5
      93.0      60.9
      94.0     100.0
      95.0       6.9
     109.0       1.8
     110.0       1.7
     120.0      33.3
     121.0      12.6
     122.0       1.0
     138.0      63.1
     139.0       5.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₆ N₂ O₂	0.040 g : 0.5 ml DMSO-d₆
trans-3-(4-imidazolyl)acrylic acid

    Assign.     Shift(ppm)

      A            11.
      B     *1      7.822
      C     *1      7.530
      D             7.508
      E             6.326

     Hz     ppm     Int.

   3126.22   7.823    860
   3021.24   7.560     25
   3020.51   7.558     26
   3020.02   7.557     26
   3009.52   7.531   1000
   3001.71   7.511     28
   3001.22   7.510     27
   2993.16   7.490    605
   2535.89   6.346    686
   2520.26   6.307    636

in DMSO-d6