6969-71-7

吡啶三唑酮(6969-71-7)質(zhì)譜(MS)

產(chǎn)品名稱:吡啶三唑酮

CAS:6969-71-7

分子式:C6H5N3O

分子量: 135.12

InChI:InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)

InChIKey: LJRXNXBFJXXRNQ-UHFFFAOYSA-N

Smiles:C12=NNC(=O)N1C=CC=C2

Mass

MS-IW-9105          
1,2,4-triazolo(4,3-a)pyridin-3(2H)-one
C6H5N3O             (Mass of molecular ion:    135)

   Source Temperature: 160 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      26.0       2.2
      27.0       4.3
      28.0       6.2
      29.0       1.7
      37.0       3.2
      38.0       7.9
      38.5       1.0
      39.0       6.9
      39.5       2.5
      40.0       2.8
      41.0       1.3
      43.0       2.0
      49.0       1.1
      50.0       5.2
      51.0      19.0
      52.0      19.3
      53.0       3.7
      63.0       1.3
      64.0       3.9
      65.0       7.3
      66.0       2.3
      67.5       3.4
      76.0       1.2
      78.0      25.1
      79.0      33.4
      80.0       2.1
      91.0       1.3
      92.0       1.3
      94.0       1.1
     135.0     100.0
     136.0       7.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N₃ O	0.040 g : 0.5 ml DMSO-d₆
1,2,4-triazolo(4,3-a)pyridin-3(2H)-one

    Assign.     Shift(ppm)

      A            12.5
      B             7.851
      C             7.23
      D             7.21
      E             6.602
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   5005.21  12.524    158
   3142.77   7.864    292
   3141.67   7.862    573
   3140.57   7.859    427
   3135.81   7.847    314
   3134.53   7.844    577
   3133.43   7.841    438
   2899.34   7.255     68
   2897.69   7.251    157
   2896.59   7.248    149
   2889.82   7.231    523
   2888.17   7.227    927
   2887.62   7.226   1000
   2887.07   7.224    991
   2886.34   7.223    914
   2881.94   7.212    463
   2880.66   7.208    518
   2878.10   7.202    112
   2877.36   7.200     96
   2876.81   7.199    107
   2872.42   7.188    131
   2871.13   7.185    145
   2646.02   6.621    251
   2644.37   6.617    289
   2640.53   6.608    275
   2638.88   6.603    488
   2637.41   6.600    356
   2633.38   6.590    249
   2631.74   6.586    276

in DMSO-d6