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Showing metabocard for 2-Ethylbenzothiazole (HMDB0040034)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:53 UTC
Update Date2023-02-21 17:27:27 UTC
HMDB IDHMDB0040034
Secondary Accession Numbers
  • HMDB40034
Metabolite Identification
Common Name2-Ethylbenzothiazole
Description2-Ethylbenzothiazole 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). Based on a literature review very few articles have been published on 2-Ethylbenzothiazole.
Structure
Data?1677000447
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040034 (2-Ethylbenzothiazole)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
   -0.5837    2.2374    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
    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
    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040034 (2-Ethylbenzothiazole)

HMDB0040034
     RDKit          3D
2-Ethylbenzothiazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4646    0.0403   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.5766    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.4831    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.4791    0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.3846    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    1.3333    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    1.1291    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.0056   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9538   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.7514   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.6162   -0.4035 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.0751   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.0686   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.5269   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.0189    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.6327    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    2.2750    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.8674    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.2009   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.8864   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  3  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0040034 (2-Ethylbenzothiazole)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
   -0.5837    2.2374    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
    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
    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040034

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3

> <INCHI_KEY>
CVULGJIRGZVJHQ-UHFFFAOYSA-N

> <FORMULA>
C9H9NS

> <MOLECULAR_WEIGHT>
163.239

> <EXACT_MASS>
163.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904372410860535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.9370723429999996

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.858825868272198

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
46.1963

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040034 (2-Ethylbenzothiazole)

HMDB0040034
     RDKit          3D
2-Ethylbenzothiazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4646    0.0403   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.5766    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.4831    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.4791    0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.3846    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    1.3333    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    1.1291    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.0056   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9538   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.7514   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.6162   -0.4035 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.0751   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.0686   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.5269   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.0189    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.6327    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    2.2750    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.8674    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.2009   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.8864   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  3  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0040034 (2-Ethylbenzothiazole)

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      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8   10                                                  
CONECT    8    6    7   11                                                  
CONECT    9    2   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040034 (2-Ethylbenzothiazole)

COMPND    HMDB0040034
HETATM    1  C1  UNL     1       3.465   0.040  -0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.837  -0.577   0.565  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.347  -0.483   0.343  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.516   0.479   0.666  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.750   0.385   0.393  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.748   1.333   0.680  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.041   1.129   0.347  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.491  -0.006  -0.291  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.520  -0.954  -0.583  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.176  -0.751  -0.242  1.00  0.00           C  
HETATM   11  S1  UNL     1       0.292  -1.616  -0.403  1.00  0.00           S  
HETATM   12  H1  UNL     1       3.020   1.075  -0.772  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.555   0.069  -0.606  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.092  -0.527  -1.560  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.066  -0.019   1.473  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.111  -1.633   0.570  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.505   2.275   1.186  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.832   1.867   0.568  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.501  -0.201  -0.569  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.735  -1.886  -1.080  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11
END
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SMILES for HMDB0040034 (2-Ethylbenzothiazole)

CCC1=NC2=CC=CC=C2S1
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INCHI for HMDB0040034 (2-Ethylbenzothiazole)

InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H9NS
Average Molecular Weight163.239
Monoisotopic Molecular Weight163.045569983
IUPAC Name2-ethyl-1,3-benzothiazole
Traditional Name2-ethyl-1,3-benzothiazole
CAS Registry Number936-77-6
SMILES
CCC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
InChI KeyCVULGJIRGZVJHQ-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 locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-2.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility120.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.5ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)2.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.2 m³·mol⁻¹ChemAxon
Polarizability17.9 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]+132.93231661259
DarkChem[M-H]-131.39231661259
DeepCCS[M+H]+130.48130932474
DeepCCS[M-H]-127.07330932474
DeepCCS[M-2H]-164.21130932474
DeepCCS[M+Na]+139.27730932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.09 minutes32390414
Predicted by Siyang on May 30, 202214.4433 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2231.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid539.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid203.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid348.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid473.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid655.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1208.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid488.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1420.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid404.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid466.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate469.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA421.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water57.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthylbenzothiazoleCCC1=NC2=CC=CC=C2S11984.1Standard polar33892256
2-EthylbenzothiazoleCCC1=NC2=CC=CC=C2S11410.2Standard non polar33892256
2-EthylbenzothiazoleCCC1=NC2=CC=CC=C2S11390.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ds-1900000000-fd6cdb841e880d1760212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbenzothiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbenzothiazole 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-Ethylbenzothiazole 10V, Positive-QTOFsplash10-03di-0900000000-e0fd81ab0f8f941b80992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 20V, Positive-QTOFsplash10-03di-0900000000-50857446d028cef051e82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 40V, Positive-QTOFsplash10-0f79-9700000000-15ee2af8c45d8e0a19bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 10V, Negative-QTOFsplash10-03di-0900000000-d809de795ea7576e8f0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 20V, Negative-QTOFsplash10-03di-0900000000-e2a9a28b2c302ffc26242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 40V, Negative-QTOFsplash10-0159-9500000000-a0f4d767d97ddf81ccbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 10V, Positive-QTOFsplash10-03di-0900000000-796be5f875cbef826eac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 20V, Positive-QTOFsplash10-03di-0900000000-8a5122cf503eb5c987bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 40V, Positive-QTOFsplash10-02ds-9700000000-0ae0a1c235b3e0aaf4582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 10V, Negative-QTOFsplash10-03di-0900000000-73d2974b690b7e49f98f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 20V, Negative-QTOFsplash10-03di-0900000000-4326fcc42c536df7a1142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbenzothiazole 40V, Negative-QTOFsplash10-06si-0900000000-afb1b46b83e2ac53b4312021-09-23Wishart 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 IDFDB019716
KNApSAcK IDNot Available
Chemspider ID554069
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound638567
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881631
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.. .