110-20-3

丙酮缩氨脲(110-20-3)质谱(MS)

产品名称:丙酮缩氨脲

CAS:110-20-3

分子式:C4H9N3O

分子量: 115.13

InChI:InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

InChIKey: HQDAJGNZGNZGCO-UHFFFAOYSA-N

Smiles:N(C(N)=O)/N=C(/C)\C

Mass

MS-NW-5039          
acetone semicarbazone
C4H9N3O             (Mass of molecular ion:    115)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      12.0       1.2
      14.0       2.8
      15.0      20.7
      16.0      15.2
      17.0      19.6
      18.0       8.0
      25.0       1.2
      26.0       7.1
      27.0      31.4
      28.0      41.8
      29.0       7.7
      30.0      30.7
      31.0       5.3
      32.0      13.9
      37.0       2.2
      38.0       5.9
      39.0      23.9
      40.0      21.3
      41.0      53.7
      42.0      49.5
      43.0      29.6
      44.0      21.6
      51.0       1.0
      52.0       1.6
      54.0      15.2
      55.0      25.8
      56.0      12.5
      57.0      73.7
      58.0       3.5
      70.0       5.1
      71.0       3.7
      72.0     100.0
      73.0       4.8
      74.0       2.7
      83.0       4.1
      85.0       1.8
      97.0       2.2
      98.0      19.1
      99.0       2.3
     100.0       9.9
     112.0       2.1
     115.0      29.2
     116.0       1.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₄ H₉ N₃ O	0.035 g : 0.5 ml DMSO-d₆
acetone semicarbazone

    Assign.     Shift(ppm)

      A             8.97
      B             6.22
      C     *1      1.876
      D     *1      1.793

     Hz     ppm     Int.

   3584.59   8.970    101
   2487.18   6.224     79
    749.66   1.876    966
    716.40   1.793   1000

KBr disc

nujol mull

4880 A,200 M,powder

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