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返回ChemicalBook首页>CAS数据库列表>30211-77-9更多图谱> 2-硝基-5-氰硫基苯甲酸(30211-77-9)红外图谱(IR2)

30211-77-9

2-硝基-5-氰硫基苯甲酸(30211-77-9)红外图谱(IR2)

分子式:C8H4N2O4S

分子量: 224.19

InChI:InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)

InChIKey: NQUNIMFHIWQQGJ-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(SC#N)=CC=C1[N+]([O-])=O

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    Mass

    MS-NW-9369          
    2-nitro-5-thiocyanatobenzoic acid
    C8H4N2O4S           (Mass of molecular ion:    224)
    

       Source Temperature: 180 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          30.0       5.0
          45.0       3.1
          50.0       2.3
          53.0       1.5
          62.0       1.9
          63.0       7.8
          64.0       2.0
          69.0       3.1
          70.0       1.1
          74.0       3.5
          75.0       4.3
          76.0       1.1
          78.0       1.4
          83.0       1.2
          85.0       1.0
          90.0       1.4
          92.0       1.8
          95.0       7.5
          96.0       1.6
         106.0       2.4
         107.0       1.8
         108.0       1.4
         122.0       4.2
         123.0      35.4
         124.0       3.5
         125.0       1.8
         133.0       2.0
         134.0       3.9
         138.0       2.4
         150.0       8.7
         166.0       2.4
         176.0       2.7
         178.0       4.3
         180.0       7.1
         194.0      20.3
         195.0       2.0
         196.0       1.1
         207.0       1.5
         208.0       1.5
         224.0     100.0
         225.0      10.6
         226.0       5.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H4 N2 O4 S 0.036 g : 0.5 ml DMSO-d6
    2-nitro-5-thiocyanatobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.150 C 8.096 D 8.018 J(B,D)=8.5HZ J(C,D)=2.0HZ

         Hz     ppm     Int.
    

       3262.45   8.164    724
       3253.91   8.142    972
       3237.06   8.100    892
       3235.11   8.095   1000
       3209.23   8.031    735
       3207.03   8.025    639
       3200.68   8.009    535
       3198.49   8.004    483
    

in DMSO-d6

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KBr disc

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nujol mull

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