63-98-9

苯乙酰脲(63-98-9)質(zhì)譜(MS)

產(chǎn)品名稱:苯乙酰脲

CAS:63-98-9

分子式:C9H10N2O2

分子量: 178.19

InChI:InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N

Smiles:C1(CC(NC(N)=O)=O)=CC=CC=C1

¹HNMR

IR1

IR2

Mass

MS-NW-7358          
(phenylacetyl)urea
C9H10N2O2           (Mass of molecular ion:    178)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.2
      27.0       1.3
      28.0       1.1
      38.0       2.5
      39.0      13.5
      40.0       1.3
      41.0       3.1
      43.0       2.4
      44.0      49.6
      45.0       1.0
      45.5       1.0
      50.0       4.0
      51.0       7.6
      52.0       2.4
      61.0       2.8
      62.0       3.6
      63.0      10.6
      64.0       3.2
      65.0      25.2
      66.0       1.9
      70.0       1.0
      74.0       1.0
      77.0       2.7
      79.0       1.3
      87.0       1.6
      89.0       9.0
      90.0      15.5
      91.0      96.6
      92.0      37.9
      93.0       2.9
     106.0       1.4
     118.0     100.0
     119.0       9.4
     135.0       3.1
     178.0      34.1
     179.0       4.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₀ N₂ O₂	0.041 g : 0.5 ml DMSO-d₆
(phenylacetyl)urea

    Assign.     Shift(ppm)

      A            10.42
      B             7.72
      C          7.31 to 7.25
      D             3.626

     Hz     ppm     Int.

   4165.50  10.423    142
   3087.77   7.727     82
   2936.55   7.348     80
   2935.33   7.345    129
   2933.81   7.341     71
   2929.53   7.331    203
   2928.16   7.327    403
   2926.94   7.324    359
   2924.04   7.317    141
   2920.68   7.309    901
   2918.09   7.302    778
   2915.04   7.294    160
   2911.83   7.286    308
   2909.85   7.281    210
   2907.87   7.277    237
   2906.34   7.273    206
   2905.43   7.270    181
   2903.44   7.265    126
   2902.07   7.262    124
   2899.32   7.255    228
   2896.12   7.247     68
   2894.90   7.244     64
   2892.61   7.238     79
   2890.78   7.234     45
   1449.28   3.627   1000

KBr disc