76497-39-7

D-3-乙酰巰基-2-甲基丙酸(76497-39-7)質(zhì)譜(MS)

產(chǎn)品名稱:D-3-乙酰巰基-2-甲基丙酸

CAS:76497-39-7

分子式:C6H10O3S

分子量: 162.21

InChI:InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

InChIKey: VFVHNRJEYQGRGE-SCSAIBSYSA-N

Smiles:C(O)(=O)[C@H](C)CSC(C)=O

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7448          
(S)-3-acetylthio-2-methylpropionic acid
C6H10O3S            (Mass of molecular ion:    162)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       1.7
      15.0       5.4
      18.0       1.3
      27.0       3.9
      28.0       3.1
      29.0       1.5
      39.0       6.9
      40.0       1.8
      41.0      15.1
      42.0      53.8
      43.0     100.0
      44.0       4.4
      45.0      11.5
      46.0       3.2
      47.0       4.2
      55.0       1.2
      56.0       3.7
      58.0       1.4
      59.0       1.7
      60.0       2.3
      61.0      25.1
      69.0       2.3
      73.0       4.0
      74.0       9.2
      75.0       1.8
      76.0       1.0
      86.0       2.3
      87.0       1.9
     101.0       1.3
     102.0      24.5
     103.0       2.2
     104.0       1.1
     120.0       1.6
     162.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₀ O₃ S	0.05 ml : 0.5 ml CDCl₃
(S)-3-acetylthio-2-methylpropionic acid

    Assign.     Shift(ppm)

      A            10.9
      B     *1      3.123
      C     *1      3.062
      D             2.732
      E             2.351
      F             1.288

     Hz     ppm     Int.

   1261.90   3.158     51
   1254.43   3.139     56
   1248.17   3.124    119
   1240.69   3.105    135
   1231.38   3.082    123
   1225.28   3.066    141
   1217.65   3.047     55
   1211.55   3.032     57
   1102.75   2.760     42
   1096.65   2.745     51
   1095.43   2.741     63
   1089.48   2.727     63
   1088.10   2.723     49
   1082.15   2.708     39
    939.64   2.352   1000
    936.58   2.344     32
    518.65   1.298    486
    514.22   1.287     39
    511.47   1.280    503

in CDCl3