3-Methoxysalicylic acid(877-22-5) MS

Product Name3-Methoxysalicylic acid

CAS 877-22-5

Molecular FormulaC8H8O4

Molecular Weight168.15

InChIInChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChIKey AUZQQIPZESHNMG-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=CC(OC)=C1O

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3-Methoxysalicylic acid(877-22-5) MS
Mass

MS-IW-6998          
3-methoxysalicylic acid
C8H8O4              (Mass of molecular ion:    168)

   Source Temperature: 140 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       2.3
      26.0       1.1
      27.0       2.9
      28.0       2.2
      29.0       1.4
      37.0       1.2
      38.0       2.0
      39.0       5.3
      41.0       1.0
      45.0       2.0
      48.5       2.9
      49.0       1.1
      50.0       5.1
      51.0      16.6
      52.0       5.8
      53.0       9.6
      54.0       1.3
      55.0       6.0
      61.0       1.1
      62.0       2.7
      62.5       1.6
      63.0       6.0
      64.0       3.2
      65.0       6.2
      66.0       3.8
      68.0       1.4
      74.0       2.7
      75.0       1.1
      76.0       2.4
      77.0       2.3
      78.0       1.1
      79.0      12.3
      80.0       2.9
      81.0       1.3
      91.0       2.5
      92.0      22.1
      93.0       5.3
      94.0       4.0
     104.0       1.9
     105.0       1.6
     106.0       1.1
     107.0      34.3
     108.0       5.7
     109.0       1.3
     119.0       2.5
     120.0      31.4
     121.0      36.9
     122.0     100.0
     123.0       8.1
     124.0       1.5
     135.0       1.8
     136.0       1.3
     147.0       1.0
     149.0      13.1
     150.0      81.4
     151.0       9.9
     152.0       2.0
     168.0      70.9
     169.0       6.8

400 MHz at 50C

3-Methoxysalicylic acid(877-22-5) MS

¹H NMR	399.65 MHz
C₈ H₈ O₄	0.038 g : 0.5 ml CDCl₃ at 50C
3-methoxysalicylic acid

    Assign.     Shift(ppm)

      A            10.
      B             8.
      C             7.528
      D             7.096
      E             6.860
      F             3.907

     Hz     ppm     Int.

   3013.82   7.542    109
   3012.36   7.538    114
   3005.76   7.521    121
   3004.30   7.518    116
   2841.10   7.109     83
   2839.63   7.106     84
   2833.04   7.089     98
   2831.75   7.086     93
   2749.33   6.880    119
   2741.27   6.860    199
   2733.21   6.840     96
   1561.49   3.908   1000

in CDCl3