苯并呋喃酮(553-86-6)質(zhì)譜(MS)

產(chǎn)品名稱:苯并呋喃酮

CAS:553-86-6

分子式:C8H6O2

分子量: 134.13

InChI:InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N

Smiles:O1C2=CC=CC=C2CC1=O

Mass

MS-NW-9713          
2(3H)-benzofuranone
C8H6O2              (Mass of molecular ion:    134)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      37.0       1.2
      38.0       3.6
      38.5       1.2
      39.0       8.2
      50.0       5.2
      51.0       9.3
      52.0       7.8
      53.0       2.5
      62.0       1.1
      63.0       2.5
      67.0       3.8
      74.0       1.3
      76.0       1.2
      77.0       8.7
      78.0      50.5
      79.0       3.6
      89.0       1.8
     105.0       5.1
     106.0      42.4
     107.0       3.5
     134.0     100.0
     135.0       9.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₆ O₂	0.037 g : 0.5 ml CDCl₃
2(3H)-benzofuranone

    Assign.     Shift(ppm)

      A             7.30
      B             7.28
      C             7.135
      D             7.090
      E             3.726

     Hz     ppm     Int.

   2927.49   7.326     50
   2926.64   7.324    101
   2926.03   7.322     94
   2925.17   7.320    116
   2924.32   7.318     62
   2918.46   7.303    219
   2918.09   7.302    229
   2917.60   7.301    263
   2917.11   7.300    252
   2916.26   7.298    212
   2915.65   7.296    212
   2915.04   7.294    226
   2914.18   7.292    204
   2912.48   7.288     90
   2910.52   7.283    164
   2909.67   7.281    263
   2908.20   7.277    266
   2907.35   7.275    297
   2858.89   7.154    205
   2857.79   7.151    222
   2851.32   7.135    319
   2850.34   7.133    332
   2843.75   7.116    142
   2842.77   7.114    145
   2838.13   7.102    273
   2837.52   7.101    329
   2837.04   7.099    299
   2830.08   7.082    237
   2829.47   7.080    284
   1489.14   3.727   1000

in CDCl3