2637-34-5

2-吡啶硫酮(2637-34-5)Raman光譜

產品名稱:2-吡啶硫酮

CAS:2637-34-5

分子式:C5H5NS

分子量: 111.16

InChI:InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChIKey: WHMDPDGBKYUEMW-UHFFFAOYSA-N

Smiles:C1(=S)NC=CC=C1

Mass

MS-NW-4633          
2(1H)-pyridinethione
C5H5NS              (Mass of molecular ion:    111)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.8
      26.0       2.9
      27.0       5.1
      28.0       3.5
      37.0       2.8
      38.0       4.5
      39.0      21.3
      40.0       3.3
      41.0       3.8
      44.0       1.5
      45.0       6.0
      49.0       1.7
      50.0       8.7
      51.0      27.0
      52.0       9.7
      53.0       1.4
      55.0       2.7
      57.0       6.5
      58.0       7.1
      59.0       1.6
      60.0       1.5
      64.0       1.0
      66.0       1.4
      67.0     100.0
      68.0       4.7
      69.0       4.0
      70.0       1.4
      75.0       1.3
      76.0       1.5
      78.0      35.0
      79.0       3.5
      81.0       2.0
      82.0       3.8
      83.0      10.2
      84.0       6.7
      85.0       1.2
     110.0      13.0
     111.0      99.5
     112.0       7.0
     113.0       5.0
     155.0       1.6
     156.0       4.6
     187.0       2.1
     220.0       2.1

400 MHz in DMSO-d6

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₅ N S	0.038 g : 0.5 ml DMSO-d₆
2(1H)-pyridinethione

    Assign.     Shift(ppm)

      A            13.5
      B             7.671
      C             7.429
      D             7.310
      E             6.770
     
     J(B,E)=5.8HZ

     Hz     ppm     Int.

   5397.45  13.506     94
   3068.72   7.679    445
   3062.95   7.665    456
   3052.69   7.639     30
   2978.54   7.453    444
   2976.83   7.449    432
   2971.70   7.436    506
   2969.78   7.431   1000
   2968.07   7.427    659
   2962.94   7.414    669
   2961.23   7.410    627
   2956.96   7.399     30
   2925.33   7.320    998
   2916.79   7.299    715
   2713.15   6.789    478
   2711.86   6.786    515
   2706.10   6.772    797
   2705.45   6.770    810
   2699.90   6.756    463
   2698.62   6.753    472

¹H NMR	89.56 MHz
C₅ H₅ N S	0.041 g : 0.5 ml CDCl₃
2(1H)-pyridinethione

    Assign.     Shift(ppm)

      A             2.7
      B             6.808
      C             7.42
      D             7.57
      E             7.68

     Hz     ppm     Int.

    687.94   7.682    517
    682.44   7.620    828
    675.56   7.544    940
    674.94   7.537    994
    674.56   7.532   1000
    674.19   7.528    999
    673.19   7.517    818
    672.25   7.507    743
    670.56   7.488    498
    669.00   7.470    172
    665.69   7.433    670
    664.00   7.415    500
    662.00   7.392    152
    658.94   7.358    131
    658.50   7.353    132
    657.13   7.338    228
    655.31   7.317    184
    617.63   6.897    401
    615.94   6.878    314
    614.50   6.862    157
    611.25   6.826    611
    609.63   6.807    487
    607.56   6.784    122
    604.75   6.753    276
    603.06   6.734    216

in CDCl3