3-(Methylthio)propionaldehyde(3268-49-3) MS
Product Name3-(Methylthio)propionaldehyde
CAS3268-49-3
Molecular FormulaC4H8OS
Molecular Weight104.17
InChIInChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKey CLUWOWRTHNNBBU-UHFFFAOYSA-N
SmilesC(=O)CCSC
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MassMS-IW-9178 3-(methylthio)propionaldehyde C4H8OS (Mass of molecular ion: 104)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.9 25.0 1.2 26.0 9.3 27.0 32.7 28.0 13.1 29.0 21.7 31.0 1.3 32.0 1.1 33.0 1.1 35.0 10.3 37.0 1.3 38.0 1.1 39.0 2.7 41.0 10.6 44.0 2.8 45.0 26.0 46.0 9.3 47.0 48.5 48.0 100.0 49.0 11.1 50.0 4.5 53.0 1.1 55.0 8.5 56.0 10.1 57.0 7.5 58.0 3.8 59.0 6.4 60.0 2.8 61.0 27.9 62.0 1.0 63.0 1.3 75.0 4.0 76.0 29.1 77.0 1.4 78.0 1.3 89.0 1.1 104.0 35.5 105.0 2.1 106.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H8 O S 0.05 ml : 0.5 ml CDCl3 3-(methylthio)propionaldehyde 
Assign. Shift(ppm)
A 9.782 B 2.787 C 2.776 D 2.126
Hz ppm Int.3910.83 9.786 165 3909.61 9.783 270 3908.23 9.780 142 1125.18 2.816 27 1123.20 2.811 21 1122.28 2.809 26 1120.15 2.803 64 1118.77 2.800 26 1114.04 2.788 366 1110.84 2.780 435 1108.55 2.774 248 1106.87 2.770 207 1105.50 2.767 215 1100.77 2.755 41 1099.24 2.751 40 1097.26 2.746 21 859.68 2.152 22 854.95 2.140 39 849.61 2.126 1000
in CDCl3
