2623-82-7

2-溴正辛酸(2623-82-7)质谱(MS)

产品名称:2-溴正辛酸

CAS:2623-82-7

分子式:C8H15BrO2

分子量: 223.11

InChI:InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)

InChIKey: GTGTXZRPJHDASG-UHFFFAOYSA-N

Smiles:C(O)(=O)C(Br)CCCCCC

Mass

MS-NW-1100          
2-bromooctanoic acid
C8H15BrO2           (Mass of molecular ion:    222)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.7
      15.0       2.7
      16.0       1.1
      17.0       1.9
      18.0       9.0
      26.0       4.4
      27.0      54.9
      28.0       7.5
      29.0      62.1
      30.0       1.8
      31.0       3.4
      32.0       1.3
      36.0       3.7
      38.0       2.1
      39.0      38.8
      40.0       7.6
      41.0      98.0
      42.0      32.1
      43.0      77.0
      44.0      14.1
      45.0      11.8
      50.0       1.4
      51.0       3.3
      52.0       1.6
      53.0      10.9
      54.0       5.9
      55.0      71.9
      56.0      15.8
      57.0      20.8
      58.0       5.1
      59.0       4.9
      60.0      23.0
      61.0       3.1
      65.0       1.7
      66.0       1.1
      67.0      14.5
      68.0       5.6
      69.0      14.0
      70.0      18.9
      71.0       8.9
      72.0       1.3
      73.0     100.0
      74.0       5.7
      75.0       1.7
      77.0       1.5
      79.0       2.4
      80.0       5.7
      81.0       7.8
      82.0      13.5
      83.0      15.4
      84.0       6.5
      85.0      19.7
      86.0       5.6
      87.0       7.6
      88.0       2.8
      94.0       7.2
      95.0       6.4
      96.0       5.7
      97.0      17.8
      98.0       6.7
      99.0      19.3
     100.0       4.4
     101.0      34.4
     102.0       2.5
     106.0       1.4
     107.0       2.1
     108.0       1.4
     109.0       1.5
     113.0       7.1
     114.0       1.5
     115.0      22.3
     116.0       2.4
     120.0       1.5
     121.0       1.3
     122.0       1.4
     124.0       3.7
     125.0       9.5
     126.0       1.4
     127.0       1.6
     133.0       1.2
     135.0       1.6
     137.0       1.0
     138.0      77.2
     139.0       2.4
     140.0      77.3
     141.0       2.1
     142.0       2.2
     143.0      32.0
     144.0       3.1
     149.0       2.3
     151.0       6.9
     153.0       7.0
     165.0       1.2
     167.0       1.1
     179.0       1.7
     180.0       1.4
     181.0       1.5
     182.0       1.2
     193.0      14.7
     194.0       1.1
     195.0      14.6
     196.0       1.1
     200.0       3.9
     207.0       1.0
     222.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₅ Br O₂	0.04 ml : 0.5 ml CDCl₃
2-bromooctanoic acid

    Assign.     Shift(ppm)

      A            10.98
      B             4.236
      C             2.03
      D          1.72 to 1.08
      E             0.89

     Hz     ppm     Int.

    983.57  10.983    264
    387.08   4.323    282
    379.76   4.241    433
    377.64   4.217     46
    372.58   4.161    337
    180.54   2.016    182
    119.02   1.329   1000
     84.89   0.948    249
     82.03   0.916    234
     79.61   0.889    806
     77.12   0.862    204
     76.39   0.853    172
     73.61   0.822    186

in CDCl3