[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵结构式

中文名称:[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵
英文名称:(Oxido)phenyl(trifluoromethyl)-lambda4-sulfanylidenedimethylammonium Tetrafluoroborate
CAS No.:1046786-08-6
分子式:C9H10NOF3S.BF4- 分子量:324.0466
[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵 数据
Mol:
2.7193    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    4.7100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    6.2800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    4.7100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    2.3550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3597    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   6  -1
M  CHG  1  18   1
M  END                                
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[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵 Smile 编码:
[B-](F)(F)(F)F.[O-]C1C=CC=CC=1S(=[N+](C)C)C(F)(F)F
[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵 InChi 编码:
InChI=1S/C9H10F3NOS.BF4/c1-13(2)15(9(10,11)12)8-6-4-3-5-7(8)14;2-1(3,4)5/h3-6H,1-2H3;/q;-1
[(氧代)苯基(三氟甲基)硫酮]二甲基四氟硼酸铵 InChiKey 编码:
WCYIGBJHCKFTFE-UHFFFAOYSA-N