95-26-1

2.5-二甲基苯并噻唑(95-26-1)质谱(MS)

产品名称:2.5-二甲基苯并噻唑

CAS:95-26-1

分子式:C9H9NS

分子量: 163.24

InChI:InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

InChIKey: XHANCLXYCNTZMM-UHFFFAOYSA-N

Smiles:S1C2=CC=C(C)C=C2N=C1C

Mass

MS-NW-4291          
2,5-dimethylbenzothiazole
C9H9NS              (Mass of molecular ion:    163)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      27.0       1.5
      38.0       1.0
      39.0       3.7
      45.0       4.8
      50.0       1.7
      51.0       4.3
      52.0       1.7
      59.0       1.7
      62.0       1.2
      63.0       3.5
      69.0       6.9
      70.0       1.7
      71.0       1.4
      77.0      10.8
      78.0      15.3
      79.0       1.6
      81.5       3.1
      82.0       1.7
      89.0       1.2
      91.0       1.1
      93.0       1.2
      95.0       1.2
     118.0       1.5
     121.0      37.1
     122.0      20.0
     123.0       3.6
     124.0       1.0
     130.0       3.4
     148.0       6.0
     162.0      32.1
     163.0     100.0
     164.0      11.9
     165.0       4.9

parameter in DMSO-d6

90 MHz in CDCl3

¹H NMR	300 MHz
C₉ H₉ N S	5 mol% in DMSO-d₆
2,5-dimethylbenzothiazole

    Parameter     ppm  Hz

      D(A)         7.72
      D(B)         7.21
      D(C)         7.86
       J(A,B)          1.67
       J(A,C)          0.47
       J(B,C)          8.26
     
      D(D)         2.44
     
      D(E)         2.77
     
     KATRITZKY,A.R. & TAKEUCHI,Y. ORG.MAGN.RESON. 2, 569 (1970)

     Hz     ppm     Int.

   2362.23   7.874    133
   2353.96   7.847    140
   2316.80   7.723    152
   2315.24   7.717    155
   2167.88   7.226     96
   2166.26   7.221     94
   2159.61   7.199     88
   2158.00   7.193     86
    831.02   2.770   1000
    732.01   2.440   1000

¹H NMR	89.56 MHz
C₉ H₉ N S	0.043 g : 0.5 ml CDCl₃
2,5-dimethylbenzothiazole

    Assign.     Shift(ppm)

      A             7.74
      B             7.65
      C             7.14
      D             2.785
      E             2.46

     Hz     ppm     Int.

    693.44   7.743     89
    692.69   7.735    104
    691.94   7.726     95
    689.38   7.698     94
    681.19   7.606    121
    643.38   7.184     59
    642.13   7.170     58
    635.25   7.094     42
    634.00   7.080     41
    249.44   2.786   1000
    220.56   2.463    524

in CDCl3