133-67-5

Trichlormethiazide(133-67-5) IR2

Product NameTrichlormethiazide

CAS 133-67-5

Molecular FormulaC8H8Cl3N3O4S2

Molecular Weight380.66

InChIInChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

InChIKey LMJSLTNSBFUCMU-UHFFFAOYSA-N

SmilesS1(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC(C(Cl)Cl)N1

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Trichlormethiazide(133-67-5) IR2
Mass

MS-IW-2153          
6-chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
C8H8Cl3N3O4S2       (Mass of molecular ion:    379)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       3.7
      28.0       3.9
      35.0       1.2
      36.0      12.3
      38.0       4.2
      48.0       2.5
      49.0       1.0
      52.0       2.3
      61.0       1.4
      62.0       3.5
      63.0       2.8
      64.0       6.8
      73.0       1.3
      74.0       2.1
      75.0       1.8
      76.0       2.1
      77.0       1.0
      78.0       1.5
      83.0       2.0
      85.0       1.6
      88.0       2.1
      89.0       2.0
      90.0       2.6
      97.0       3.7
      98.0       1.0
      99.0       1.6
     105.0       1.1
     109.0       1.4
     111.0       1.0
     112.0       2.3
     113.0       1.1
     114.0       2.0
     117.0       4.0
     124.0       3.9
     125.0       4.0
     126.0       2.1
     127.0       1.4
     140.0       2.2
     142.0       2.0
     152.0       2.5
     154.0       1.2
     156.0       1.2
     157.0       1.3
     158.0       1.4
     188.0       2.2
     190.0       1.2
     204.0       1.5
     205.0       9.4
     206.0       1.6
     207.0       3.4
     215.0       4.8
     216.0       5.9
     217.0       3.9
     218.0       2.4
     221.0       6.3
     223.0       2.3
     231.0       3.0
     233.0       1.4
     268.0       1.5
     269.0       3.6
     271.0       1.6
     279.0       4.0
     280.0       1.0
     281.0       1.8
     285.0       1.3
     296.0     100.0
     297.0      10.9
     298.0      41.9
     299.0       4.5
     300.0       3.9
     379.0       2.3
     381.0       2.4

400 MHz in DMSO-d6

Trichlormethiazide(133-67-5) IR2

¹H NMR	399.65 MHz
C₈ H₈ Cl₃ N₃ O₄ S₂	0.036 g : 0.5 ml DMSO-d₆
6-chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

    Assign.     Shift(ppm)

      A     *1      8.42
      B     *1      8.39
      C             8.022
      D             7.58
      E             7.256
      F             6.433
      G             5.20
     
     ASSIGNED BY H-H COSY.
     J(F,G)=5.5HZ

     Hz     ppm     Int.

   3363.77   8.417    141
   3356.57   8.399     49
   3352.29   8.389    274
   3350.83   8.385    280
   3206.30   8.023    869
   3035.89   7.597     30
   3029.91   7.582    682
   3022.58   7.564     35
   3021.12   7.560     26
   3020.63   7.559     25
   2902.95   7.264     23
   2900.02   7.257   1000
   2573.97   6.441    527
   2568.48   6.427    530
   2082.15   5.210    112
   2077.76   5.199    113
   2077.15   5.198    112

in DMSO-d6