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邻溴肉桂酸(7345-79-1)质谱(MS)

产品名称:邻溴肉桂酸

CAS:7345-79-1

分子式:C9H7BrO2

分子量: 227.05

InChI:InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+

InChIKey: OMHDOOAFLCMRFX-AATRIKPKSA-N

Smiles:C(O)(=O)/C=C/C1=CC=CC=C1Br


  • Mass

    MS-KW-0236          
    trans-2-bromocinnamic acid
    C9H7BrO2            (Mass of molecular ion:    226)
    

       Source Temperature: 160 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.5
          27.0       1.1
          38.0       1.5
          39.0       3.3
          45.0       2.3
          49.0       1.2
          50.0       9.3
          51.0      20.3
          51.5       1.0
          52.0       2.4
          59.0       1.3
          61.0       1.2
          62.0       2.3
          63.0       4.6
          64.0       1.0
          65.0       4.8
          73.0       2.3
          73.5       3.0
          74.0       6.8
          75.0      14.7
          76.0       7.8
          77.0       7.5
          89.0       2.3
          90.0       2.6
          91.0      33.1
          92.0       2.8
          98.0       1.1
         101.0      13.1
         102.0      22.3
         103.0      34.0
         104.0       3.0
         118.0       1.2
         130.0       1.1
         135.0       2.1
         147.0     100.0
         148.0       9.8
         149.0       1.0
         180.0       1.1
         181.0       2.0
         182.0       1.3
         183.0       1.9
         209.0       1.2
         211.0       1.0
         226.0      12.2
         227.0       1.4
         228.0      11.8
         229.0       1.3
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C9H7BrO2 0.040 g : 0.5 ml DMSO-d6
    trans-2-bromocinnamic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.7 B 7.908 C 7.870 D 7.716 E 7.446 F 7.366 G 6.585

         Hz     ppm     Int.
    

       5068.74  12.679     30
       3166.43   7.921    379
       3164.60   7.916    384
       3158.56   7.901    432
       3156.91   7.897    424
       3154.34   7.891    657
       3138.59   7.851    657
       3089.50   7.728    488
       3088.40   7.726    492
       3081.62   7.709    577
       3080.34   7.706    539
       2985.82   7.469    159
       2985.27   7.468    177
       2984.72   7.466    181
       2983.99   7.465    162
       2977.94   7.449    389
       2977.39   7.448    367
       2976.84   7.447    354
       2970.80   7.432    239
       2970.25   7.430    253
       2969.52   7.428    236
       2968.97   7.427    201
       2952.11   7.385    334
       2950.28   7.380    334
       2944.05   7.365    346
       2942.40   7.360    335
       2936.73   7.346    205
       2935.08   7.342    190
       2640.16   6.604   1000
       2624.22   6.565    923
    

in DMSO-d6



KBr disk



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