ChemicalBook
English   Japanese   Germany   Korea

50892-23-4

匹立尼酸(50892-23-4)质谱(MS)

产品名称:匹立尼酸

CAS:50892-23-4

分子式:C14H14ClN3O2S

分子量: 323.8

InChI:InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N

Smiles:C(O)(=O)CSC1=NC(NC2=CC=CC(C)=C2C)=CC(Cl)=N1

  • 图谱
    Mass

    MS-IW-4918          
    (4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid
    C14H14ClN3O2S       (Mass of molecular ion:    323)
    

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

          17.0       1.0
          18.0       5.0
          27.0       2.5
          28.0       1.7
          35.0       1.2
          36.0       7.9
          38.0       2.5
          39.0       3.9
          41.0       1.4
          42.0       1.2
          43.0       1.5
          44.0       3.9
          45.0       2.7
          46.0       1.7
          47.0       1.1
          51.0       3.6
          52.0       1.9
          53.0       2.4
          63.0       1.9
          64.0       1.0
          65.0       3.8
          70.0       1.1
          77.0      16.5
          78.0       4.3
          79.0       9.1
          89.0       1.7
          90.0       1.1
          91.0       6.3
          92.0       2.0
          93.0       1.2
         102.0       2.0
         103.0       8.0
         104.0       2.9
         105.0       8.7
         106.0       5.8
         107.0       1.2
         109.0       2.3
         115.0       2.7
         116.0       2.2
         117.0       2.4
         118.0       2.3
         119.0       1.5
         120.0       4.9
         120.5       1.7
         121.0       1.6
         128.0       1.5
         129.0       1.4
         130.0       4.2
         131.0       3.8
         132.0       1.7
         138.5       3.4
         139.0       1.0
         139.5       1.6
         140.0       1.5
         142.0       4.3
         143.0       3.7
         144.0       9.0
         145.0       5.3
         154.0       1.1
         155.0       3.9
         156.0       2.8
         157.0       1.4
         162.0       2.4
         168.0       1.6
         169.0      10.7
         170.0       6.8
         171.0       7.3
         172.0       2.2
         178.0       1.6
         180.0       1.6
         181.0       1.1
         182.0       1.7
         183.0       2.5
         184.0       1.9
         185.0       2.0
         196.0       2.5
         197.0       2.4
         198.0       6.6
         199.0       1.3
         201.0       4.1
         202.0       1.1
         203.0       1.6
         205.0       1.6
         207.0       1.2
         214.0       1.0
         216.0       1.4
         217.0       2.0
         218.0       6.7
         219.0       2.9
         220.0       2.3
         226.0       1.5
         228.0      14.5
         229.0       2.8
         230.0       3.3
         231.0       1.6
         232.0      11.1
         233.0       4.6
         234.0       4.4
         235.0       1.6
         240.0       1.0
         242.0       1.8
         244.0       3.5
         245.0       1.8
         246.0      17.1
         247.0       3.1
         248.0       6.5
         249.0       2.1
         250.0       1.9
         262.0       2.9
         263.0       1.8
         264.0     100.0
         265.0      15.6
         266.0      37.2
         267.0       5.6
         268.0       2.0
         269.0       1.2
         270.0       1.3
         272.0       1.8
         274.0       1.1
         276.0       2.3
         277.0       2.8
         278.0       8.1
         279.0       9.1
         280.0       4.2
         281.0       3.2
         287.0       2.4
         288.0       1.1
         305.0       7.8
         306.0       2.0
         307.0       3.2
         308.0       1.3
         322.0       1.9
         323.0      20.2
         324.0       4.3
         325.0       7.9
         326.0       1.3
    

400 MHz in DMSO-d6

  • 图谱

    1H NMR 399.65 MHz
    C14 H14 Cl N3 O2 S 0.040 g : 0.5 ml DMSO-d6
    (4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.7 B 9.49 C 7.13 to 7.10 D 6.2 E 3.840 F 2.276 G 2.076

         Hz     ppm     Int.
    

       5085.98  12.727     59
       3791.91   9.489     61
       2851.54   7.136    159
       2848.97   7.129    130
       2844.94   7.119    213
       2838.16   7.102    138
       2830.29   7.082     28
       2829.92   7.081     28
       1535.12   3.842    188
        910.15   2.278    929
        829.74   2.077   1000
    

in DMSO-d6

  • 图谱

KBr disc

  • 图谱

nujol mull

  • 图谱

×