Methimazole(60-56-0) IR1
Product NameMethimazole
CAS60-56-0
Molecular FormulaC4H6N2S
Molecular Weight114.17
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N
SmilesC1(=S)N(C)C=CN1
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MassMS-NW-7239 1-methyl-2-imidazolethiol C4H6N2S (Mass of molecular ion: 114)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 2.0 18.0 3.6 26.0 1.5 27.0 2.2 28.0 8.4 29.0 1.3 30.0 1.1 40.0 2.7 41.0 2.9 42.0 13.9 44.0 2.0 45.0 5.2 46.0 1.4 52.0 2.0 53.0 1.2 54.0 7.4 55.0 5.3 56.0 4.2 57.0 5.6 58.0 1.9 59.0 4.2 60.0 2.1 68.0 2.4 69.0 10.8 70.0 1.3 71.0 1.4 72.0 16.8 73.0 1.5 74.0 1.5 79.0 1.3 81.0 8.6 82.0 1.5 86.0 4.1 99.0 2.2 113.0 12.3 114.0 100.0 115.0 6.7 116.0 4.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C4 H6 N2 S 0.041 g : 0.5 ml CDCl3 1-methyl-2-imidazolethiol 
Assign. Shift(ppm)
A 12.2 B 6.749 C 6.725 D 3.613 J(B,C)=2.4 HZ ASSIGNED BY C-H COSY 90MHZ : HSP-04-901
Hz ppm Int.2698.41 6.752 187 2696.21 6.747 261 2688.33 6.727 263 2685.95 6.721 177 1444.27 3.614 1000
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1H NMR 89.56 MHz C4 H6 N2 S 0.045 g : 0.5 ml CDCl3 1-methyl-2-imidazolethiol Assign. Shift(ppm)
A 12. B 6.74 C 6.72 D 3.607 J(B,C)=2.4HZ 400MHZ : HSP-44-175
Hz ppm Int.605.32 6.759 57 602.93 6.733 302 602.08 6.723 297 599.68 6.696 70 323.17 3.609 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
