對(duì)甲苯磺酸-β-氯乙酯(80-41-1)質(zhì)譜(MS)

產(chǎn)品名稱:對(duì)甲苯磺酸-β-氯乙酯

CAS:80-41-1

分子式:C9H11ClO3S

分子量: 234.7

InChI:InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3

InChIKey: ZXNMIUJDTOMBPV-UHFFFAOYSA-N

Smiles:C(OS(C1=CC=C(C)C=C1)(=O)=O)CCl

Mass

MS-IW-0054          
2-chloroethyl p-toluenesulfonate
C9H11ClO3S          (Mass of molecular ion:    234)

   Source Temperature: 260 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       3.5
      28.0       1.3
      39.0       5.1
      41.0       1.5
      50.0       1.3
      51.0       2.4
      62.0       1.3
      63.0       6.9
      64.0       1.3
      65.0      17.0
      66.0       1.0
      77.0       2.0
      79.0       1.3
      89.0       4.6
      90.0       2.8
      91.0      83.4
      92.0       8.4
     107.0       3.1
     108.0       2.0
     139.0       1.1
     155.0     100.0
     156.0       8.6
     157.0       5.1
     172.0      13.2
     173.0       1.1
     185.0       6.5
     234.0      15.2
     235.0       1.7
     236.0       5.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₁ Cl O₃ S	0.05 ml : 0.5 ml CDCl₃
2-chloroethyl p-toluenesulfonate

    Assign.     Shift(ppm)

      A             7.799
      B             7.369
      C             4.234
      D             3.656
      E             2.448

     Hz     ppm     Int.

   3123.17   7.815     86
   3121.22   7.810    411
   3119.26   7.805    149
   3114.62   7.794    167
   3112.67   7.789    438
   3110.96   7.785     82
   2948.73   7.379    342
   2940.80   7.359    306
   2940.19   7.357    289
   1697.88   4.249    385
   1692.14   4.235    578
   1686.28   4.220    408
   1466.67   3.670    418
   1460.82   3.656    596
   1455.08   3.641    377
    978.39   2.449   1000

in CDCl3