4568-71-2

3-苄基-5-(2-羟乙基)-4-甲基氯化噻唑(4568-71-2)红外图谱(IR2)

产品名称:3-苄基-5-(2-羟乙基)-4-甲基氯化噻唑

CAS:4568-71-2

分子式:C13H16ClNOS

分子量: 269.79

InChI:InChI=1S/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1

InChIKey: IWSVLBKHBJGMAA-UHFFFAOYSA-M

Smiles:[N+]1(=CSC(CCO)=C1C)CC1=CC=CC=C1.[Cl-]

Mass

MS-NW-7935          
3-benzyl-5-(2-hydroxyethyl)-4-mehylthiazolium chloride
C13H16ClNOS         (Mass of molecular ion:    269)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       1.9
      18.0       7.8
      26.0       1.4
      27.0       3.6
      28.0       2.4
      29.0       1.2
      31.0       3.1
      35.0       1.2
      36.0       8.4
      38.0       2.7
      39.0       8.6
      40.0       1.2
      41.0       5.1
      42.0       1.4
      43.0       5.6
      44.0       1.2
      45.0      11.2
      45.5       1.0
      50.0       3.1
      51.0       4.7
      52.0       1.9
      53.0       3.3
      55.0       2.8
      57.0       1.9
      58.0       2.2
      59.0       3.7
      61.0       1.2
      62.0       2.6
      63.0       5.5
      64.0       1.5
      65.0      10.6
      68.0       1.5
      69.0       1.7
      71.0       3.5
      72.0       2.3
      73.0       1.7
      77.0       1.5
      83.0       1.7
      84.0       2.0
      85.0      14.0
      86.0       3.0
      87.0       1.6
      89.0       4.8
      90.0       2.4
      91.0     100.0
      92.0       8.9
      98.0       1.1
      99.0       1.2
     112.0      45.0
     113.0      17.1
     114.0       3.3
     115.0       1.9
     116.0       1.2
     117.0       1.9
     121.0       1.0
     125.0       2.5
     126.0      15.4
     127.0       2.2
     128.0       5.4
     143.0      17.3
     144.0       1.8
     145.0       1.2
     202.0       1.5
     222.0       2.2
     223.0       1.4
     232.0       2.6
     233.0       1.2
     234.0      14.8
     235.0       3.3
     236.0       1.0
     253.0       6.9
     254.0       1.2
     284.0       3.1
     323.0       2.9
     375.0       4.4
     376.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₆ Cl N O S	0.035 g : 0.5 ml DMSO-d₆
3-benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride

    Assign.     Shift(ppm)

      A            10.441
      B             7.45
      C             7.42
      D             7.36
      E             5.902
      F             5.52
      G             3.630
      J             3.033
      K             2.371

     Hz     ppm     Int.

   4172.82  10.442    363
   2988.59   7.479     42
   2986.76   7.474     70
   2985.23   7.470     39
   2980.04   7.457    215
   2978.36   7.453    135
   2972.72   7.439    258
   2969.21   7.430     76
   2967.53   7.426    131
   2966.16   7.422     98
   2963.26   7.415     40
   2960.66   7.409    119
   2953.19   7.390     34
   2946.78   7.374    213
   2945.25   7.370    243
   2938.54   7.353    175
   2358.70   5.902    482
   2210.85   5.532     65
   2205.66   5.519    135
   2200.62   5.507     66
   1458.74   3.651     67
   1453.40   3.637    177
   1448.06   3.624    182
   1442.72   3.610     75
   1217.65   3.047    143
   1212.16   3.034    250
   1206.51   3.019    129
    947.88   2.372   1000

in DMSO-d6