(S)-(+)-Ibuprofen (51146-56-6) MS

Product Name(S)-(+)-Ibuprofen

CAS 51146-56-6

Molecular FormulaC13H18O2

Molecular Weight206.28

InChIInChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/s3

InChIKey HEFNNWSXXWATRW-JQHDBZEONA-N

SmilesC1(=CC=C(CC(C)C)C=C1)[C@H](C)C(=O)O |&1:10,r|

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Mass

MS-KW-0519          
(S)-(+)-2-(4-isobutylphenyl)propionic acid
C13H18O2            (Mass of molecular ion:    206)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       5.9
      28.0       1.3
      29.0       3.0
      39.0       6.4
      41.0      13.7
      43.0      13.4
      45.0       1.1
      51.0       3.5
      53.0       1.7
      55.0       2.4
      57.0       5.5
      63.0       2.0
      64.0       1.1
      65.0       4.1
      77.0       6.1
      78.0       2.3
      79.0       3.0
      89.0       1.7
      91.0      48.7
      92.0       4.2
      93.0       1.4
     102.0       1.0
     103.0       4.2
     104.0       3.0
     105.0       8.9
     106.0       1.0
     107.0      29.8
     108.0       2.4
     115.0       7.2
     116.0       2.6
     117.0      19.9
     118.0      16.4
     119.0      42.1
     120.0       4.4
     128.0       1.8
     129.0       1.2
     131.0       2.0
     133.0       2.4
     145.0       3.5
     159.0       1.2
     161.0     100.0
     162.0      13.9
     163.0      93.5
     164.0      26.5
     165.0       2.7
     191.0       1.9
     206.0      50.1
     207.0       7.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃H₁₈O₂	0.039 g : 0.5 ml CDCl₃
(S)-(+)-2-(4-isobutylphenyl)propionic acid

    Assign.     Shift(ppm)

     A           7.210
     B           7.092
     C           3.695
     D           2.437
     E           1.835
     F           1.489
     G           0.890

     Hz     ppm     Int.

   2886.85   7.222    220
   2878.91   7.202    275
   2838.38   7.100    267
   2830.21   7.080    193
   1487.92   3.722     38
   1480.72   3.704    103
   1473.52   3.686    103
   1466.44   3.669     37
    977.91   2.447    264
    970.71   2.429    274
    747.56   1.870     35
    740.73   1.853     62
    734.01   1.837     76
    727.30   1.820     62
    720.59   1.803     34
    713.63   1.786     14
    598.52   1.498    467
    591.44   1.480    456
    420.29   1.052     10
    358.65   0.898   1000
    352.06   0.881    958
    295.54   0.740     11

in CDCl3