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6000-00-6

4-溴-2-丁烯酸甲酯(6000-00-6)质谱(MS)

分子式:C5H7BrO2

分子量: 179.01

InChI:InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+

InChIKey: RWIKCBHOVNDESJ-NSCUHMNNSA-N

Smiles:C(OC)(=O)/C=C/CBr

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    Mass

    MS-NW-5453          
    methyl trans-4-bromocrotonate
    C5H7BrO2            (Mass of molecular ion:    178)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          14.0       1.2
          15.0      23.6
          26.0       3.2
          27.0       7.5
          28.0       3.8
          29.0       6.6
          30.0       1.5
          31.0       2.5
          37.0       5.1
          38.0      11.1
          39.0      55.1
          40.0      14.1
          41.0      21.9
          42.0       4.1
          43.0       1.7
          45.0       1.5
          53.0       1.9
          54.0       1.7
          55.0       6.8
          56.0       2.0
          59.0      17.9
          67.0       1.5
          68.0      45.2
          69.0       5.5
          71.0      10.0
          77.0       1.2
          79.0       2.4
          80.0       3.0
          81.0       2.2
          82.0       2.8
          83.0       1.6
          84.0       2.0
          85.0       2.6
          93.0       2.5
          94.0       2.9
          95.0       2.4
          96.0       2.6
          98.0       1.9
          99.0     100.0
         100.0       6.0
         119.0      10.9
         121.0       9.9
         135.0       1.0
         146.0       6.4
         147.0      27.1
         148.0       7.5
         149.0      28.4
         150.0       1.3
         151.0       2.2
         177.0       3.3
         178.0      29.1
         179.0       6.3
         180.0      28.6
         181.0       3.4
         199.0       1.0
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C5 H7 Br O2 0.04 ml : 0.5 ml CDCl3
    methyl trans-4-bromocrotonate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.003 B 6.046 C 4.015 D 3.759 J(A,B)=15.3HZ. J(A,C)=7.3HZ. J(B,C)=1.2HZ.

         Hz     ppm     Int.
    

        643.69   7.188     32
        636.31   7.105     58
        629.13   7.025     37
        628.38   7.017     46
        620.94   6.934     79
        613.75   6.853     51
        549.13   6.132     45
        547.94   6.119     97
        546.69   6.105     48
        533.81   5.961     32
        532.56   5.947     69
        531.38   5.934     34
        363.75   4.062    161
        362.50   4.048    166
        356.44   3.980    150
        355.19   3.966    158
        337.88   3.773     24
        336.63   3.759   1000
    

in CDCl3

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liquid film

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