THIONICOTINIC ACID(51087-03-7) IR1
Product NameTHIONICOTINIC ACID
CAS51087-03-7
Molecular FormulaC6H5NOS
Molecular Weight139.18
InChIInChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey OWDHSOUPMJJTFN-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C(=S)O
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MassMS-IW-4927 thionicotinic acid C6H5NOS (Mass of molecular ion: 139)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.0 27.0 1.6 28.0 2.4 38.0 1.4 39.0 2.7 43.0 2.0 49.0 1.8 50.0 10.0 51.0 30.3 52.0 3.9 53.0 1.6 75.0 1.1 76.0 1.5 77.0 2.0 78.0 74.0 79.0 4.5 106.0 100.0 107.0 7.5 123.0 1.2 126.0 1.3 139.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H5 N O S 0.038 g : 0.5 ml DMSO-d6 thionicotinic acid 
Assign. Shift(ppm)
A 13.5 B 9.119 C 8.820 D 8.304 E 7.571 J(B,D)=2.1HZ J(B,E)=0.9HZ J(C,D)=1.7HZ J(C,E)=4.9HZ J(D,E)=7.9HZ
Hz ppm Int.5387.40 13.481 53 3652.93 9.141 32 3646.31 9.124 939 3645.45 9.122 996 3644.17 9.119 1000 3643.31 9.117 889 3633.48 9.092 30 3533.91 8.843 36 3528.57 8.830 736 3526.86 8.825 777 3523.65 8.817 765 3521.94 8.813 735 3516.17 8.799 40 3331.76 8.337 36 3330.05 8.333 49 3329.41 8.331 52 3325.35 8.321 468 3323.64 8.317 661 3321.51 8.312 480 3317.45 8.301 516 3315.74 8.297 665 3315.31 8.296 643 3313.60 8.292 458 3308.47 8.279 34 3032.60 7.589 521 3031.75 7.587 508 3027.90 7.577 511 3027.05 7.575 498 3024.70 7.569 540 3023.84 7.567 509 3019.78 7.557 476 3018.93 7.554 456
in DMSO-d6
KBr disc
nujol mull
