DL-HOMOCYSTEIC ACID(504-33-6) IR1
Product NameDL-HOMOCYSTEIC ACID
CAS504-33-6
Molecular FormulaC4H9NO5S
Molecular Weight183.18
InChIInChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKey VBOQYPQEPHKASR-UHFFFAOYSA-N
SmilesC(O)(=O)C(N)CCS(O)(=O)=O
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MassMS-NW-4998 DL-homocysteic acid C4H9NO5S (Mass of molecular ion: 183)
Source Temperature: 230 °C Sample Temperature: 260 °C Direct, 75 eV
12.0 1.1 16.0 19.2 17.0 27.1 18.0 94.9 20.0 1.0 26.0 1.9 27.0 2.6 28.0 53.1 29.0 1.4 30.0 1.3 32.0 4.1 34.0 2.1 39.0 2.4 40.0 1.1 41.0 2.6 42.0 1.4 43.0 1.1 44.0 29.2 48.0 32.5 50.0 2.0 52.0 1.3 53.0 1.1 54.0 2.0 55.0 1.6 56.0 1.2 64.0 100.0 65.0 1.2 66.0 4.4 80.0 1.3 82.0 1.0 92.0 1.0 93.0 2.1 94.0 1.0
400 MHz in D2O
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1H NMR 399.65 MHz C4 H9 N O5 S 0.037 g : 0.5 ml D2O DL-homocysteic acid 
Assign. Shift(ppm)
A 4.260 B *1 3.138 C *1 3.091 D *2 2.435 E *2 2.347 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1708.98 4.277 485 1702.51 4.261 1000 1696.04 4.244 490 1272.09 3.184 115 1265.75 3.168 150 1262.82 3.160 136 1258.06 3.148 395 1256.47 3.144 214 1251.71 3.133 417 1248.66 3.125 503 1246.22 3.119 427 1242.31 3.109 453 1240.11 3.103 521 1236.94 3.096 425 1230.96 3.081 447 1226.07 3.068 124 1222.90 3.060 160 1216.92 3.045 130 986.69 2.469 176 984.01 2.463 108 980.10 2.453 123 978.03 2.448 281 971.80 2.432 397 969.12 2.425 249 965.58 2.417 209 962.65 2.409 370 956.18 2.393 205 954.96 2.390 231 948.61 2.374 344 945.56 2.366 209 942.26 2.358 237 939.21 2.351 335 933.11 2.335 248 930.79 2.330 130 927.37 2.321 104 924.44 2.314 152
in D2O
KBr disc
nujol mull
