13906-09-7

2-MERCAPTO-4(3H)-QUINAZOLINONE(13906-09-7) IR2

Product Name2-MERCAPTO-4(3H)-QUINAZOLINONE

CAS 13906-09-7

Molecular FormulaC8H6N2OS

Molecular Weight178.21

InChIInChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

InChIKey PUPFOFVEHDNUJU-UHFFFAOYSA-N

SmilesN1C2=C(C=CC=C2)C(=O)NC1=S

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2-MERCAPTO-4(3H)-QUINAZOLINONE(13906-09-7) IR2
Mass

MS-IW-4954          
2-mercapto-4(3H)-quinazolinone
C8H6N2OS            (Mass of molecular ion:    178)

   Source Temperature: 170 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      38.0       1.7
      39.0       2.6
      50.0       2.2
      51.0       1.1
      52.0       1.8
      59.0       1.2
      62.0       1.7
      63.0       6.6
      64.0       7.8
      65.0       2.7
      73.0       1.3
      74.0       1.3
      75.0       1.9
      76.0       1.8
      89.0       2.5
      90.0       9.3
      91.0       6.3
      92.0      22.9
      93.0       1.6
     117.0       3.4
     118.0       2.3
     119.0      41.5
     120.0      39.1
     121.0       3.1
     122.0       2.3
     144.0       1.1
     145.0       7.7
     146.0       1.3
     149.0       1.5
     150.0       4.3
     160.0       1.3
     162.0       2.0
     177.0       1.3
     178.0     100.0
     179.0      10.7
     180.0       5.1

400 MHz in DMSO-d6

2-MERCAPTO-4(3H)-QUINAZOLINONE(13906-09-7) IR2

¹H NMR	399.65 MHz
C₈ H₆ N₂ O S	0.030 g : 0.5 ml DMSO-d₆
2-mercapto-4(3H)-quinazolinone

    Assign.     Shift(ppm)

      A     *1     12.73
      B     *1     12.50
      C             7.953
      D             7.744
      E             7.383
      F             7.334

     Hz     ppm     Int.

   5087.08  12.729    599
   4994.03  12.497    576
   3183.43   7.966    691
   3181.97   7.962    822
   3175.37   7.946    790
   3174.09   7.943    869
   3104.12   7.768    390
   3102.66   7.764    465
   3099.54   7.756     69
   3096.80   7.749    507
   3095.51   7.746    785
   3094.41   7.743    713
   3088.55   7.729    505
   3087.09   7.725    567
   2955.03   7.395   1000
   2954.66   7.394    983
   2946.78   7.374    906
   2946.42   7.373    889
   2939.27   7.355    514
   2938.17   7.352    603
   2931.03   7.334    941
   2930.48   7.333    863
   2926.45   7.323     70
   2924.07   7.317    467
   2923.15   7.315    532

in DMSO-d6