3-羧基苯甲醛(619-21-6)質譜(MS)

產品名稱:3-羧基苯甲醛

CAS:619-21-6

分子式:C8H6O3

分子量: 150.13

InChI:InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)

InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(C=O)=C1

Mass

MS2014-05113CW      
isophthalaldehydic acid
C8H6O3              (Mass of molecular ion:    150)

   Source Temperature: 250 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      17.0       1.2
      18.0       5.6
      28.0       2.0
      29.0       1.1
      37.0       1.0
      38.0       1.7
      39.0       4.1
      45.0       1.1
      50.0       9.3
      51.0      12.2
      52.0       2.0
      53.0       1.1
      63.0       1.0
      65.0      21.2
      66.0       2.0
      73.0       1.2
      74.0       5.7
      75.0       5.8
      76.0       6.6
      77.0      14.8
      78.0       1.5
      93.0       6.0
     103.0       2.1
     104.0       1.2
     105.0      14.0
     106.0       1.2
     121.0      29.4
     122.0       3.0
     133.0       7.2
     134.0       1.1
     149.0     100.0
     150.0      70.6
     151.0       6.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₆ O₃	0.035 g : 0.5 ml DMSO-d₆
isophthalaldehydic acid

    Assign.     Shift(ppm)

      A            13.
      B            10.128
      C             8.477
      D             8.273
      E             8.167
      F             7.765

     Hz     ppm     Int.

   4047.85  10.129   1000
   3389.89   8.483    249
   3388.18   8.478    447
   3386.72   8.475    260
   3312.01   8.288    160
   3310.55   8.284    236
   3309.08   8.280    153
   3304.20   8.268    176
   3302.98   8.265    259
   3301.27   8.261    168
   3269.53   8.181    156
   3268.31   8.178    250
   3266.85   8.175    150
   3261.96   8.163    186
   3260.50   8.159    263
   3259.03   8.155    157
   3111.33   7.786    213
   3103.52   7.766    396
   3095.95   7.747    186