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Showing metabocard for 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone (HMDB0062376)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:09:15 UTC
Update Date2022-03-07 03:17:53 UTC
HMDB IDHMDB0062376
Secondary Accession Numbers
  • HMDB62376
Metabolite Identification
Common Name4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone
Description4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone is a strong basic compound (based on its pKa).
Structure
Data?1563866303
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)


  Mrv1652303211707092D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
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3D MOL for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

HMDB0062376
     RDKit          3D
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.3267    1.8586   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    0.6449   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.3573    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    0.2738    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.8587    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.3964    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.4995   -0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.9279   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.2686   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.1839   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    0.7786   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.5473   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.4185   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -1.0381   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.0860   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.9276    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    1.0351    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.7286   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3447    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.6246   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    0.3507   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.2237   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    1.4617   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273   -0.8568   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.7795    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)


  Mrv1652303211707092D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062376

> <DATABASE_NAME>
hmdb

> <SMILES>
ON=NCCCC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14)

> <INCHI_KEY>
NCSVUFYZLCBFKE-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O2

> <MOLECULAR_WEIGHT>
193.206

> <EXACT_MASS>
193.085126606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.95244242329452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxydiazen-1-yl)-1-(pyridin-3-yl)butan-1-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.9426990886666666

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127186313485282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919629064029799

> <JCHEM_PKA_STRONGEST_BASIC>
3.809093780949535

> <JCHEM_POLAR_SURFACE_AREA>
74.91

> <JCHEM_REFRACTIVITY>
52.874700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxydiazen-1-yl)-1-(pyridin-3-yl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

HMDB0062376
     RDKit          3D
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.3267    1.8586   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    0.6449   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.3573    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    0.2738    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.8587    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.3964    0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.4995   -0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.9279   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.2686   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.1839   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    0.7786   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.5473   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.4185   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -1.0381   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.0860   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.9276    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    1.0351    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.7286   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3447    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.6246   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    0.3507   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.2237   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    1.4617   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273   -0.8568   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.7795    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

COMPND    HMDB0062376
HETATM    1  O1  UNL     1      -0.327   1.859  -0.380  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.612   0.645  -0.215  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.440  -0.357   0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.813   0.274   0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.795  -0.859   0.458  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.145  -0.396   0.550  1.00  0.00           N  
HETATM    7  N2  UNL     1       4.623   0.500  -0.243  1.00  0.00           N  
HETATM    8  O2  UNL     1       5.909   0.928  -0.142  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.010   0.269  -0.327  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.003   1.184  -0.602  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.340   0.779  -0.702  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.677  -0.547  -0.525  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.699  -1.419  -0.259  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.415  -1.038  -0.162  1.00  0.00           C  
HETATM   15  H1  UNL     1       0.461  -1.086  -0.752  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.252  -0.928   1.001  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.882   1.035   0.931  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.083   0.729  -0.832  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.490  -1.345   1.393  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.742  -1.625  -0.352  1.00  0.00           H  
HETATM   21  H7  UNL     1       6.714   0.351  -0.415  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.770   2.224  -0.745  1.00  0.00           H  
HETATM   23  H9  UNL     1      -5.138   1.462  -0.915  1.00  0.00           H  
HETATM   24  H10 UNL     1      -5.727  -0.857  -0.605  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.631  -1.780   0.059  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7
CONECT    7    8
CONECT    8   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14
CONECT   14   25
END
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SMILES for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

ON=NCCCC(=O)C1=CN=CC=C1
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INCHI for HMDB0062376 (4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone)

InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H11N3O2
Average Molecular Weight193.206
Monoisotopic Molecular Weight193.085126606
IUPAC Name4-(2-hydroxydiazen-1-yl)-1-(pyridin-3-yl)butan-1-one
Traditional Name4-(2-hydroxydiazen-1-yl)-1-(pyridin-3-yl)butan-1-one
CAS Registry NumberNot Available
SMILES
ON=NCCCC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14)
InChI KeyNCSVUFYZLCBFKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.57 g/lALOGPS
LogP0.72ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.65ALOGPS
logP0.94ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.87 m³·mol⁻¹ChemAxon
Polarizability19.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.24131661259
DarkChem[M-H]-141.41231661259
DeepCCS[M+H]+141.78630932474
DeepCCS[M-H]-138.42330932474
DeepCCS[M-2H]-175.66830932474
DeepCCS[M+Na]+151.20730932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanoneON=NCCCC(=O)C1=CN=CC=C12538.4Standard polar33892256
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanoneON=NCCCC(=O)C1=CN=CC=C11765.6Standard non polar33892256
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanoneON=NCCCC(=O)C1=CN=CC=C11894.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-c5be590a069e149bb7a82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOFsplash10-03dm-0900000000-94499c0ed01a1cc7b87c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOFsplash10-0a4j-2900000000-aa17520be9f3b578f2f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOFsplash10-0a4i-7900000000-3b9c7f4fd644858b4d372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOFsplash10-0006-1900000000-c925750f9a3603256c612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOFsplash10-0203-5900000000-15528bae2fd65ab83db42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOFsplash10-002b-9400000000-2f52060a3ff16498de2c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOFsplash10-01ow-0900000000-a7539e8e63b7f49fd8232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOFsplash10-006t-1900000000-732cbd38f7e4398322152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOFsplash10-001i-9700000000-6ee6db01c65949014d042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOFsplash10-0006-0900000000-f2b1a27f7107aabec34b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOFsplash10-004m-9800000000-345c9ac8a613315c7fbb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOFsplash10-00ov-9300000000-1976b4ba8420b6467e482021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19564
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53297438
PDB IDNot Available
ChEBI ID82562
Food Biomarker OntologyNot Available
VMH IDM00931
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available