13980-76-2

1,2-二氢-1-(4-甲氧基苯基)-5H-四唑-5-硫酮(13980-76-2)核磁图(¹³CNMR)

产品名称:1,2-二氢-1-(4-甲氧基苯基)-5H-四唑-5-硫酮

CAS:13980-76-2

分子式:C8H8N4OS

分子量: 208.24

InChI:InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)

InChIKey: UFALKIBIWOKBDL-UHFFFAOYSA-N

Smiles:N1(C2=CC=C(OC)C=C2)C(=S)N=NN1

Mass

MS-KW-0197          
1-(p-methoxyphenyl)-1H-tetrazole-5-thiol
C8H8N4OS            (Mass of molecular ion:    208)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       2.0
      18.0       4.8
      26.0       1.4
      27.0       1.9
      28.0      12.0
      29.0       1.2
      32.0       1.3
      34.0       1.0
      37.0       1.2
      38.0       3.0
      39.0       4.6
      41.0       1.4
      43.0       8.5
      44.0       1.5
      45.0       2.0
      50.0       4.2
      51.0       7.0
      52.0       7.0
      53.0       3.7
      59.0       1.1
      61.0       1.1
      62.0       2.5
      63.0       8.4
      64.0      11.9
      65.0       2.4
      66.0       1.8
      69.0       1.1
      70.0       1.4
      74.0       2.6
      75.0       1.6
      76.0       2.3
      77.0       6.7
      78.0       9.7
      79.0       1.8
      80.0       4.8
      82.5       4.9
      83.0       1.3
      90.0       5.4
      91.0       2.4
      92.0       4.7
      93.0       1.2
      95.0       1.9
      96.0       1.4
     103.0       1.6
     105.0       7.7
     106.0       4.5
     107.0       2.9
     108.0       1.3
     121.0       3.9
     122.0      14.8
     123.0       1.8
     124.0       1.0
     133.0      28.0
     134.0       5.1
     137.0       1.1
     138.0       2.0
     147.0       8.6
     148.0      22.5
     149.0       3.8
     150.0      40.5
     151.0       3.9
     152.0       2.3
     153.0       9.2
     165.0     100.0
     166.0      10.1
     167.0       5.3
     180.0       2.4
     208.0      71.1
     209.0       8.0
     210.0       3.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ N₄ O S	0.031 g : 0.5 ml DMSO-d₆
1-(p-methoxyphenyl)-1H-tetrazole-5-thiol

    Assign.     Shift(ppm)

      A             7.759
      B             7.152
      C             3.849

     Hz     ppm     Int.

   3108.89   7.780     37
   3105.59   7.771    249
   3103.52   7.766     97
   3100.83   7.759     34
   3098.75   7.754     95
   3096.56   7.749    267
   3093.26   7.740     36
   2866.33   7.173     41
   2862.92   7.164    264
   2860.84   7.159     99
   2856.08   7.147     91
   2853.88   7.141    243
   2850.59   7.133     32
   1538.33   3.850   1000

in DMSO-d6