3-Bromopropionic acid(590-92-1) MS

Product Name3-Bromopropionic acid

CAS 590-92-1

Molecular FormulaC3H5BrO2

Molecular Weight152.97

InChIInChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

InChIKey DHXNZYCXMFBMHE-UHFFFAOYSA-N

SmilesC(O)(=O)CCBr

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Mass

MS-NW-4958          
3-bromopropionic acid
C3H5BrO2            (Mass of molecular ion:    152)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.5
      15.0       2.2
      18.0       2.1
      25.0       2.3
      26.0      16.4
      27.0      58.9
      28.0      35.3
      29.0      23.5
      31.0       2.7
      36.0       1.3
      42.0       8.5
      43.0       6.5
      44.0       2.7
      45.0      30.6
      46.0       1.5
      53.0       1.0
      55.0      16.6
      72.0       5.3
      73.0     100.0
      74.0       3.7
      79.0       2.9
      80.0       7.3
      81.0       3.0
      82.0       7.0
      93.0       1.5
      95.0       1.3
     106.0       2.1
     107.0       8.2
     108.0       2.1
     109.0       7.9
     135.0       1.2
     152.0       7.0
     154.0       6.7

90 MHz in D2O

¹H NMR	89.56 MHz
C₃ H₅ Br O₂	0.041 g : 0.5 ml D₂O
3-bromopropionic acid

    Assign.     Shift(ppm)

      A             3.622
      B             3.006
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    331.81   3.705    436
    325.25   3.632   1000
    319.06   3.563    732
    274.69   3.068    715
    268.38   2.997    991
    262.19   2.928    446

in D2O