對硝基乙酰苯胺(104-04-1)質(zhì)譜(MS)

產(chǎn)品名稱:對硝基乙酰苯胺

CAS:104-04-1

分子式:C8H8N2O3

分子量: 180.16

InChI:InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)

InChIKey: NQRLPDFELNCFHW-UHFFFAOYSA-N

Smiles:C(NC1=CC=C([N+]([O-])=O)C=C1)(=O)C

Mass

MS-NW-1652          
4'-nitroacetanilide
C8H8N2O3            (Mass of molecular ion:    180)

   Source Temperature: 190 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       5.9
      18.0       2.8
      28.0       2.1
      30.0       6.4
      37.0       1.2
      38.0       4.3
      39.0       7.1
      40.0       1.0
      41.0       2.4
      42.0       2.0
      43.0      97.3
      44.0       2.2
      50.0       3.4
      51.0       2.4
      52.0       4.0
      53.0       2.1
      61.0       1.1
      62.0       2.6
      63.0       8.9
      64.0       7.8
      65.0      22.8
      66.0       2.7
      74.0       1.1
      75.0       1.5
      76.0       1.9
      79.0       1.0
      80.0       4.9
      90.0       1.9
      91.0       3.3
      92.0      26.4
      93.0       2.3
     105.0       1.1
     108.0      26.5
     109.0       2.0
     122.0       5.6
     138.0     100.0
     139.0       7.5
     180.0      33.4
     181.0       3.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ N₂ O₃	0.036 g : 0.5 ml DMSO-d₆
4'-nitroacetanilide

    Assign.     Shift(ppm)

      A            10.57
      B             8.211
      C             7.834
      D             2.143

     Hz     ppm     Int.

   4223.48  10.568     99
   3289.49   8.231     35
   3286.44   8.224    266
   3284.45   8.219     91
   3279.27   8.206     97
   3277.28   8.201    293
   3274.23   8.193     37
   3138.12   7.853     41
   3135.22   7.845    293
   3133.24   7.840     95
   3130.49   7.834     22
   3128.05   7.827     90
   3126.07   7.823    253
   3123.02   7.815     32
    856.48   2.144   1000

in DMSO-d6