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Showing metabocard for 2-Butylbenzothiazole (HMDB0040031)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:43 UTC
Update Date2023-02-21 17:27:27 UTC
HMDB IDHMDB0040031
Secondary Accession Numbers
  • HMDB40031
Metabolite Identification
Common Name2-Butylbenzothiazole
Description2-Butylbenzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-Butylbenzothiazole has been detected, but not quantified in, nuts. This could make 2-butylbenzothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Butylbenzothiazole.
Structure
Data?1677000447
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040031 (2-Butylbenzothiazole)


  Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040031 (2-Butylbenzothiazole)

HMDB0040031
     RDKit          3D
2-Butylbenzothiazole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.2825   -0.0223    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -1.0034   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -1.1008   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    0.2779   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    0.1780   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.1223   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.8467   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.7611   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    1.3272    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.0540    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.8544    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.4430    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.1824    0.2324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.4241    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    0.8326   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.5235    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -2.0163   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.6874   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -1.7610   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.4853    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.5215   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.0440    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.7952   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    2.0438    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -0.2669    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.8816    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0040031 (2-Butylbenzothiazole)


  Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040031

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3

> <INCHI_KEY>
TUCSLJFYSQXGEV-UHFFFAOYSA-N

> <FORMULA>
C11H13NS

> <MOLECULAR_WEIGHT>
191.293

> <EXACT_MASS>
191.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14103659126693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-1,3-benzothiazole

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.826209673

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.837083995709842

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
55.39829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-1,3-benzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040031 (2-Butylbenzothiazole)

HMDB0040031
     RDKit          3D
2-Butylbenzothiazole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.2825   -0.0223    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -1.0034   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -1.1008   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    0.2779   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    0.1780   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.1223   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.8467   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.7611   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    1.3272    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.0540    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.8544    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.4430    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.1824    0.2324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.4241    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    0.8326   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.5235    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -2.0163   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.6874   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -1.7610   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.4853    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.5215   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.0440    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.7952   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    2.0438    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -0.2669    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.8816    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0040031 (2-Butylbenzothiazole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3   11                                                       
CONECT    9    6   10   12                                                  
CONECT   10    7    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0040031 (2-Butylbenzothiazole)

COMPND    HMDB0040031
HETATM    1  C1  UNL     1      -4.282  -0.022   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.630  -1.003  -0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.137  -1.101  -0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.565   0.278  -0.410  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.073   0.178  -0.204  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.838   1.122  -0.315  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.099   0.847  -0.095  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.170   1.761  -0.179  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.428   1.327   0.077  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.780   0.054   0.420  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.730  -0.854   0.506  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.411  -0.443   0.247  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.871  -1.182   0.232  1.00  0.00           S  
HETATM   14  H1  UNL     1      -3.586   0.424   1.300  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.694   0.833  -0.046  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.152  -0.523   1.083  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.100  -2.016  -0.240  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.772  -0.687  -1.436  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.733  -1.761  -0.953  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.862  -1.485   0.836  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.721   0.522  -1.460  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.939   1.044   0.268  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.020   2.795  -0.441  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.263   2.044   0.011  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.781  -0.267   0.619  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.854  -1.882   0.763  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13
END
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SMILES for HMDB0040031 (2-Butylbenzothiazole)

CCCCC1=NC2=CC=CC=C2S1
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INCHI for HMDB0040031 (2-Butylbenzothiazole)

InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H13NS
Average Molecular Weight191.293
Monoisotopic Molecular Weight191.076870111
IUPAC Name2-butyl-1,3-benzothiazole
Traditional Name2-butyl-1,3-benzothiazole
CAS Registry Number54798-95-7
SMILES
CCCCC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
InChI KeyTUCSLJFYSQXGEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point130 °CNot Available
Boiling Point285.00 to 286.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility12.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.000 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP4.44ALOGPS
logP3.83ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.4 m³·mol⁻¹ChemAxon
Polarizability22.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.52331661259
DarkChem[M-H]-139.3131661259
DeepCCS[M+H]+141.01430932474
DeepCCS[M-H]-137.26530932474
DeepCCS[M-2H]-174.55430932474
DeepCCS[M+Na]+150.030932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.732859911
AllCCS[M-H]-145.632859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ButylbenzothiazoleCCCCC1=NC2=CC=CC=C2S12190.8Standard polar33892256
2-ButylbenzothiazoleCCCCC1=NC2=CC=CC=C2S11616.8Standard non polar33892256
2-ButylbenzothiazoleCCCCC1=NC2=CC=CC=C2S11614.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butylbenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-4900000000-7e1b1fcf9c2e714f447b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butylbenzothiazole 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 - 2-Butylbenzothiazole 10V, Positive-QTOFsplash10-0006-0900000000-5a4d582a825a04e0a8432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 20V, Positive-QTOFsplash10-0006-0900000000-7511f5ae1bd62687f62e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 40V, Positive-QTOFsplash10-0k9f-9400000000-91ef4c5d083163eec4e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 10V, Negative-QTOFsplash10-0006-0900000000-d89eeb290baf1333922f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 20V, Negative-QTOFsplash10-0006-0900000000-407eaf0832fbbee012792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 40V, Negative-QTOFsplash10-001i-9700000000-e2929bdeff1687906dc62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 10V, Positive-QTOFsplash10-0006-0900000000-749ca73c349f8a0527ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 20V, Positive-QTOFsplash10-0006-0900000000-caa54e3bb5790c9424722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 40V, Positive-QTOFsplash10-002b-5900000000-555b73d64fbccfaa3ce42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 10V, Negative-QTOFsplash10-0006-0900000000-a118d1cb9986600c17822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 20V, Negative-QTOFsplash10-0006-0900000000-e4b876805c893ff5d8722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylbenzothiazole 40V, Negative-QTOFsplash10-0a59-1900000000-a6428238aef7357cdd852021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019713
KNApSAcK IDNot Available
Chemspider ID513848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound591091
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .