492-22-8

9-噻噸酮(492-22-8)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):9-噻噸酮

CAS:492-22-8

分子式:C13H8OS

分子量: 212.27

InChI:InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYSA-N

Smiles:C1(=O)C2=C(C=CC=C2)SC2=C1C=CC=C2

Mass

MS-NW-6865          
thioxanthen-9-one
C13H8OS             (Mass of molecular ion:    212)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.0
      39.0       1.6
      45.0       1.1
      50.0       2.6
      51.0       1.1
      58.0       1.0
      62.0       1.2
      63.0       3.0
      69.0       5.5
      74.0       1.9
      75.0       2.0
      76.0       2.0
      79.0       5.3
      82.0       2.2
      89.0       1.0
      91.0       2.5
      91.5       1.1
      92.0       7.9
      92.5       1.1
      93.0       1.1
     106.0       2.9
     108.0       4.0
     113.0       1.1
     114.0       1.1
     115.0       1.0
     138.0       1.2
     139.0      11.3
     140.0       2.1
     151.0       1.6
     152.0       6.4
     158.0       1.4
     182.0       1.5
     183.0       5.1
     184.0      39.5
     185.0       5.8
     186.0       2.2
     211.0       1.2
     212.0     100.0
     213.0      15.1
     214.0       5.8

parameter in CDCl3

¹H NMR	300 MHz
C₁₃ H₈ O S	in CDCl₃
thioxanthen-9-one

    Parameter     ppm  Hz

      D(A)         7.57
      D(B)         7.61
      D(C)         7.45
      D(D)         8.61
       J(A,B)          7.9
       J(A,C)          1.1
       J(A,D)          0.3
       J(B,C)          7.1
       J(B,D)          1.8
       J(C,D)          8.0
     
     SHARPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)

     Hz     ppm     Int.

   2587.88   8.626    601
   2586.21   8.621    594
   2579.75   8.599    582
   2578.42   8.595    581
   2292.56   7.642    182
   2290.83   7.636    174
   2285.95   7.620    225
   2284.65   7.615    568
   2282.94   7.610    517
   2278.09   7.594    730
   2276.42   7.588    770
   2274.52   7.582    886
   2273.05   7.577   1000
   2266.72   7.556    345
   2265.21   7.551    207
   2253.98   7.513     13
   2242.77   7.476    476
   2241.16   7.471    430
   2236.17   7.454    383
   2234.72   7.449    701
   2233.11   7.444    426
   2228.31   7.428    337
   2226.60   7.422    319

in DMSO-d6 at 60C