Tioxolone(4991-65-5) IR1

Product NameTioxolone

CAS 4991-65-5

Molecular FormulaC7H4O3S

Molecular Weight168.17

InChIInChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H

InChIKey SLYPOVJCSQHITR-UHFFFAOYSA-N

SmilesO1C2=CC(O)=CC=C2SC1=O

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Mass

MS-IW-0861          
6-hydroxy-1,3-benzoxathiol-2-one
C7H4O3S             (Mass of molecular ion:    168)

   Source Temperature: 130 °C
   Sample Temperature: 120 °C
   Reservoir, 75 eV

      18.0       2.4
      28.0       1.6
      38.0       1.0
      39.0       4.1
      44.0       1.0
      45.0       3.5
      50.0       1.1
      51.0       2.2
      52.0       1.2
      53.0       1.5
      55.0       5.4
      58.0       3.1
      62.0       1.8
      67.0       1.0
      68.0       1.8
      69.0       7.8
      70.0       6.2
      71.0       2.0
      79.0       3.1
      83.0       1.3
      84.0       6.8
      85.0       3.1
      95.0       2.9
      96.0       3.0
      98.0       1.1
     111.0       2.6
     112.0      48.8
     113.0       3.3
     114.0       2.4
     123.0       1.8
     124.0      16.3
     125.0       1.2
     140.0      12.2
     168.0     100.0
     169.0       9.0
     170.0       6.1
     226.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ O₃ S	0.037 g : 0.5 ml DMSO-d₆
6-hydroxy-1,3-benzoxathiol-2-one

    Assign.     Shift(ppm)

      A            10.1
      B             7.500
      C             6.882
      D             6.789

     Hz     ppm     Int.

   4033.66  10.093    924
   3003.54   7.516    886
   3000.03   7.507     25
   2998.50   7.503     24
   2995.00   7.495    954
   2751.16   6.884    898
   2749.02   6.879   1000
   2718.96   6.804    707
   2716.52   6.798    641
   2713.47   6.790     23
   2710.27   6.782    699
   2707.98   6.776    622

in DMSO-d6