
 CID 11118897

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.1490    0.1163    0.0794 C   0  0  0  0  0
    3.7180   -1.1536    0.8412 C   0  0  0  0  0
    3.3121   -1.1858    2.3040 C   0  0  0  0  0
    3.7539    0.0758    2.9763 N   0  0  0  0  0
    4.7763    0.1357    2.9447 H   0  0  0  0  0
    3.4715    0.0338    3.9601 H   0  0  0  0  0
    3.1685    1.3124    2.3699 C   0  0  0  0  0
    3.5719    1.4032    0.9089 C   0  0  0  0  0
    3.8768    0.1874   -1.3000 C   0  0  0  0  0
    3.3637    0.1258   -2.5301 C   0  0  0  0  0
    4.5194    0.2079   -3.4084 C   0  0  0  0  0
    4.5115    0.0492   -4.6150 O   0  0  0  0  0
    5.6111    0.4639   -2.6218 N   0  0  0  0  0
    5.2659    0.3355   -1.2576 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    0.3861   -0.0750    1.5894 H   0  0  0  0  0
    0.6075   -1.4048   -0.8843 H   0  0  0  0  0
    0.4533    1.3966   -0.8125 H   0  0  0  0  0
    4.8155   -1.1543    0.7911 H   0  0  0  0  0
    3.3920   -2.0762    0.3437 H   0  0  0  0  0
    3.8265   -2.0013    2.8233 H   0  0  0  0  0
    2.2413   -1.3027    2.4833 H   0  0  0  0  0
    2.0921    1.2965    2.5520 H   0  0  0  0  0
    3.5882    2.1526    2.9328 H   0  0  0  0  0
    3.1426    2.3073    0.4579 H   0  0  0  0  0
    4.6619    1.5319    0.8661 H   0  0  0  0  0
    2.3481    0.0002   -2.8544 H   0  0  0  0  0
    6.5470    0.2509   -2.9296 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  8  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
M  CHG  2   5   1  16  -1
M  END

>  <Chemical Name>
CID 11118897

>  <PubChem CID>
11118897

>  <Formula>
C9H15BrN2O2

>  <Molecular Weight>
263.135000

>  <IUPAC Name>
5-(4-methylpiperidin-1-ium-4-yl)-1,2-oxazol-3-one;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CC[NH2+]CC1)C2=CC(=O)NO2.[Br-]

>  <Isomeric SMILES>
CC1(CC[NH2+]CC1)C2=CC(=O)NO2.[Br-]

>  <InChI Std. ID>
InChI=1S/C9H14N2O2.BrH/c1-9(2-4-10-5-3-9)7-6-8(12)11-13-7;/h6,10H,2-5H2,1H3,(H,11,12);1H

>  <InChI Key>
CXIMFUODDHKJGL-UHFFFAOYSA-N

