123-09-1

4-氯茴香硫醚(123-09-1)質(zhì)譜(MS)

產(chǎn)品名稱:4-氯茴香硫醚

CAS:123-09-1

分子式:C7H7ClS

分子量: 158.65

InChI:InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

InChIKey: KIQQUVJOLVCZKG-UHFFFAOYSA-N

Smiles:C1(Cl)=CC=C(SC)C=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-9672          
p-chlorophenyl methyl sulfide
C7H7ClS             (Mass of molecular ion:    158)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      39.0       1.3
      45.0      12.3
      46.0       1.5
      47.0       2.2
      50.0       4.5
      51.0       2.8
      58.0       1.2
      61.0       1.1
      62.0       1.3
      63.0       4.1
      69.0       4.2
      73.0       2.6
      74.0       3.1
      75.0       6.8
      76.0       1.2
      77.0       4.3
      79.0       3.1
      80.0       1.1
      81.0       1.0
      82.0       2.2
      99.0       5.1
     101.0       1.6
     107.0       1.9
     108.0      31.4
     109.0       2.5
     110.0       1.5
     111.0       1.5
     112.0      12.6
     113.0       1.4
     114.0       4.1
     121.0       1.3
     122.0       1.3
     123.0       6.1
     125.0      12.9
     126.0       1.1
     127.0       4.1
     142.0       1.1
     143.0      45.7
     144.0       3.9
     145.0      16.9
     146.0       1.2
     157.0       4.4
     158.0     100.0
     159.0      10.1
     160.0      36.5
     161.0       3.1
     162.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₇ Cl S	0.05 ml : 0.5 ml CDCl₃
p-chlorophenyl methyl sulfide

    Assign.     Shift(ppm)

      A             7.206
      B             7.129
      C             2.410

     Hz     ppm     Int.

   2887.70   7.226     58
   2885.13   7.220    365
   2882.93   7.214    147
   2878.54   7.203    198
   2876.34   7.198    499
   2873.78   7.191    103
   2854.86   7.144    104
   2852.29   7.137    513
   2850.10   7.132    171
   2845.58   7.121    142
   2843.51   7.116    319
   2840.82   7.109     48
    963.26   2.411   1000

in CDCl3