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60-56-0

甲巰咪唑(60-56-0)質(zhì)譜(MS)

產(chǎn)品名稱:甲巰咪唑

CAS:60-56-0

分子式:C4H6N2S

分子量: 114.17

InChI:InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N

Smiles:C1(=S)N(C)C=CN1

  • 圖譜
    Mass 

    MS-NW-7239          
1-methyl-2-imidazolethiol
C4H6N2S             (Mass of molecular ion:    114)


       Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV


          15.0       2.0
      18.0       3.6
      26.0       1.5
      27.0       2.2
      28.0       8.4
      29.0       1.3
      30.0       1.1
      40.0       2.7
      41.0       2.9
      42.0      13.9
      44.0       2.0
      45.0       5.2
      46.0       1.4
      52.0       2.0
      53.0       1.2
      54.0       7.4
      55.0       5.3
      56.0       4.2
      57.0       5.6
      58.0       1.9
      59.0       4.2
      60.0       2.1
      68.0       2.4
      69.0      10.8
      70.0       1.3
      71.0       1.4
      72.0      16.8
      73.0       1.5
      74.0       1.5
      79.0       1.3
      81.0       8.6
      82.0       1.5
      86.0       4.1
      99.0       2.2
     113.0      12.3
     114.0     100.0
     115.0       6.7
     116.0       4.8

400 MHz in CDCl3

90 MHz in CDCl3

  • 圖譜

    1H NMR 399.65 MHz
    C4 H6 N2 S 0.041 g : 0.5 ml CDCl3
    1-methyl-2-imidazolethiol
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            12.2
      B             6.749
      C             6.725
      D             3.613
     
     J(B,C)=2.4 HZ
     ASSIGNED BY C-H COSY
     90MHZ : HSP-04-901
  

         Hz     ppm     Int.


       2698.41   6.752    187
   2696.21   6.747    261
   2688.33   6.727    263
   2685.95   6.721    177
   1444.27   3.614   1000

  • 圖譜

    1H NMR 89.56 MHz
    C4 H6 N2 S 0.045 g : 0.5 ml CDCl3
    1-methyl-2-imidazolethiol
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            12.
      B             6.74
      C             6.72
      D             3.607
     
     J(B,C)=2.4HZ
     400MHZ : HSP-44-175
  

         Hz     ppm     Int.


        605.32   6.759     57
    602.93   6.733    302
    602.08   6.723    297
    599.68   6.696     70
    323.17   3.609   1000

in CDCl3

  • 圖譜

KBr disc

  • 圖譜

nujol mull

  • 圖譜

4880 A,200 M,powder

  • 圖譜

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