51087-03-7

硫代烟酸(51087-03-7)质谱(MS)

产品名称:硫代烟酸

CAS:51087-03-7

分子式:C6H5NOS

分子量: 139.18

InChI:InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

InChIKey: OWDHSOUPMJJTFN-UHFFFAOYSA-N

Smiles:C1=NC=CC=C1C(=S)O

Mass

MS-IW-4927          
thionicotinic acid
C6H5NOS             (Mass of molecular ion:    139)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.0
      27.0       1.6
      28.0       2.4
      38.0       1.4
      39.0       2.7
      43.0       2.0
      49.0       1.8
      50.0      10.0
      51.0      30.3
      52.0       3.9
      53.0       1.6
      75.0       1.1
      76.0       1.5
      77.0       2.0
      78.0      74.0
      79.0       4.5
     106.0     100.0
     107.0       7.5
     123.0       1.2
     126.0       1.3
     139.0       4.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N O S	0.038 g : 0.5 ml DMSO-d₆
thionicotinic acid

    Assign.     Shift(ppm)

      A            13.5
      B             9.119
      C             8.820
      D             8.304
      E             7.571
     
     J(B,D)=2.1HZ
     J(B,E)=0.9HZ
     J(C,D)=1.7HZ
     J(C,E)=4.9HZ
     J(D,E)=7.9HZ

     Hz     ppm     Int.

   5387.40  13.481     53
   3652.93   9.141     32
   3646.31   9.124    939
   3645.45   9.122    996
   3644.17   9.119   1000
   3643.31   9.117    889
   3633.48   9.092     30
   3533.91   8.843     36
   3528.57   8.830    736
   3526.86   8.825    777
   3523.65   8.817    765
   3521.94   8.813    735
   3516.17   8.799     40
   3331.76   8.337     36
   3330.05   8.333     49
   3329.41   8.331     52
   3325.35   8.321    468
   3323.64   8.317    661
   3321.51   8.312    480
   3317.45   8.301    516
   3315.74   8.297    665
   3315.31   8.296    643
   3313.60   8.292    458
   3308.47   8.279     34
   3032.60   7.589    521
   3031.75   7.587    508
   3027.90   7.577    511
   3027.05   7.575    498
   3024.70   7.569    540
   3023.84   7.567    509
   3019.78   7.557    476
   3018.93   7.554    456

in DMSO-d6