5-Acetylsalicylamide(40187-51-7) IR2

Product Name5-Acetylsalicylamide

CAS 40187-51-7

Molecular FormulaC9H9NO3

Molecular Weight179.17

InChIInChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)

InChIKey LWAQTCWTCCNHJR-UHFFFAOYSA-N

SmilesC(N)(=O)C1=CC(C(C)=O)=CC=C1O

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5-Acetylsalicylamide(40187-51-7) IR2
Mass

MS-IW-2155          
5-acetylsalicylamide
C9H9NO3             (Mass of molecular ion:    179)

   Source Temperature: 120 °C
   Sample Temperature:  80 °C
   Direct, 75 eV

      28.0       1.2
      38.0       1.1
      39.0       2.7
      43.0       7.0
      44.0       2.6
      50.0       1.0
      51.0       2.1
      52.0       1.0
      53.0       3.4
      62.0       2.2
      63.0       5.7
      64.0       1.7
      65.0       1.6
      74.0       2.0
      75.5       1.6
      77.0       2.6
      79.0       6.4
      90.0       1.1
      91.0       5.5
      92.0       2.6
     118.0       1.0
     119.0       6.0
     120.0       2.4
     133.0       1.1
     146.0       2.3
     147.0     100.0
     148.0       9.1
     149.0       1.0
     162.0      38.2
     163.0       6.0
     164.0      13.2
     165.0       1.2
     179.0      64.6
     180.0       6.7

400 MHz in DMSO-d6

5-Acetylsalicylamide(40187-51-7) IR2

¹H NMR	399.65 MHz
C₉ H₉ N O₃	0.055 g : 0.5 ml DMSO-d₆
5-acetylsalicylamide

    Assign.     Shift(ppm)

      A            13.9
      B     *1      8.77
      C             8.565
      D     *1      8.14
      E             8.018
      F             7.008
      G             2.579

     Hz     ppm     Int.

   5542.11  13.868     21
   3506.13   8.774     60
   3424.29   8.569    193
   3421.94   8.563    190
   3253.55   8.142     62
   3210.18   8.033    120
   3208.04   8.028    113
   3201.41   8.011    121
   3199.28   8.006    116
   2805.46   7.020    219
   2796.70   6.998    213
   1031.03   2.580   1000

in DMSO-d6