Trichlormethiazide(133-67-5) IR2
Product NameTrichlormethiazide
CAS133-67-5
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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MassMS-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
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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
KBr disc
nujol mull
