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Showing metabocard for 2-(Dimethylamino)acetonitrile (HMDB0061875)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:23 UTC
Update Date2023-02-21 17:30:30 UTC
HMDB IDHMDB0061875
Secondary Accession Numbers
  • HMDB61875
Metabolite Identification
Common Name2-(Dimethylamino)acetonitrile
Description2-(Dimethylamino)acetonitrile belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. 2-(Dimethylamino)acetonitrile is a very strong basic compound (based on its pKa).
Structure
Data?1677000630
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061875 (2-(Dimethylamino)acetonitrile)


  Mrv1652304272018142D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061875 (2-(Dimethylamino)acetonitrile)

HMDB0061875
     RDKit          3D
2-(Dimethylamino)acetonitrile
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.1887   -0.8360   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.0440    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.4255   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.4086    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -0.5580   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.7214   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.4837   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.8294    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.8902   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.5182   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.9899    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.8905    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -1.4038    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    0.2630    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
Download

3D SDF for HMDB0061875 (2-(Dimethylamino)acetonitrile)


  Mrv1652304272018142D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061875

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3

> <INCHI_KEY>
PLXBWEPPAAQASG-UHFFFAOYSA-N

> <FORMULA>
C4H8N2

> <MOLECULAR_WEIGHT>
84.1197

> <EXACT_MASS>
84.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.392884814180904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)acetonitrile

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.2738983593333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.37565540022037

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
25.052

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonitrile, (dimethylamino)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061875 (2-(Dimethylamino)acetonitrile)

HMDB0061875
     RDKit          3D
2-(Dimethylamino)acetonitrile
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.1887   -0.8360   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.0440    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.4255   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.4086    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -0.5580   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.7214   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.4837   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.8294    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.8902   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.5182   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.9899    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.8905    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -1.4038    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    0.2630    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
Download

PDB for HMDB0061875 (2-(Dimethylamino)acetonitrile)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    1    2    4                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0061875 (2-(Dimethylamino)acetonitrile)

COMPND    HMDB0061875
HETATM    1  C1  UNL     1      -1.189  -0.836  -0.329  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.313   0.044   0.321  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.417   1.426  -0.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.981  -0.409   0.673  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.932  -0.558  -0.392  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.692  -0.721  -1.224  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.243  -0.484  -0.116  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.129  -1.829   0.176  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.102  -0.890  -1.421  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.820   1.518  -1.056  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.528   1.990   0.050  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.149   1.890   0.676  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.848  -1.404   1.198  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.381   0.263   1.467  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4
CONECT    3   10   11   12
CONECT    4    5   13   14
CONECT    5    6    6    6
END
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SMILES for HMDB0061875 (2-(Dimethylamino)acetonitrile)

CN(C)CC#N
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INCHI for HMDB0061875 (2-(Dimethylamino)acetonitrile)

InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H8N2
Average Molecular Weight84.1197
Monoisotopic Molecular Weight84.068748266
IUPAC Name2-(dimethylamino)acetonitrile
Traditional Nameacetonitrile, (dimethylamino)
CAS Registry NumberNot Available
SMILES
CN(C)CC#N
InChI Identifier
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
InChI KeyPLXBWEPPAAQASG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Alpha-aminonitrile
  • Tertiary aliphatic amine
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility53.8 g/LALOGPS
logP-0.1ALOGPS
logP-0.27ChemAxon
logS-0.19ALOGPS
pKa (Strongest Basic)5.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.05 m³·mol⁻¹ChemAxon
Polarizability9.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.72131661259
DarkChem[M-H]-110.51131661259
DeepCCS[M+H]+125.57830932474
DeepCCS[M-H]-123.47230932474
DeepCCS[M-2H]-159.45830932474
DeepCCS[M+Na]+133.86430932474
AllCCS[M+H]+121.732859911
AllCCS[M+H-H2O]+117.332859911
AllCCS[M+NH4]+125.832859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-136.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Dimethylamino)acetonitrileCN(C)CC#N1158.8Standard polar33892256
2-(Dimethylamino)acetonitrileCN(C)CC#N703.3Standard non polar33892256
2-(Dimethylamino)acetonitrileCN(C)CC#N770.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Dimethylamino)acetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-82985fbd0137613b8ad12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Dimethylamino)acetonitrile 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-(Dimethylamino)acetonitrile 10V, Positive-QTOFsplash10-000i-9000000000-347b8a00032cc4b2ce4d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 20V, Positive-QTOFsplash10-0006-9000000000-996273ee7cf3cf7743892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 40V, Positive-QTOFsplash10-0006-9000000000-b78231b428e4e9d9c94c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 10V, Negative-QTOFsplash10-001i-9000000000-18838260eea9b169eaed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 20V, Negative-QTOFsplash10-001i-9000000000-ede7ef8e26816caae8d32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 40V, Negative-QTOFsplash10-0006-9000000000-0a7845f0520861f6776e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 10V, Positive-QTOFsplash10-000i-9000000000-d499dd014f8827e63d182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 20V, Positive-QTOFsplash10-0a59-9000000000-5b55da1d266df0255de92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 40V, Positive-QTOFsplash10-0006-9000000000-bbf53c8703b87f3ffbab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 10V, Negative-QTOFsplash10-001i-9000000000-40c42ba9e6a3b955ce682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 20V, Negative-QTOFsplash10-001i-9000000000-40c42ba9e6a3b955ce682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Dimethylamino)acetonitrile 40V, Negative-QTOFsplash10-014i-9000000000-f5af67d69150cf77cf472021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61237
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wu FY, Li Z, Wen ZC, Zhou N, Zhao YF, Jiang YB: A novel thiourea-based dual fluorescent anion receptor with a rigid hydrazine spacer. Org Lett. 2002 Sep 19;4(19):3203-5. [PubMed:12227749 ]
  2. Saczewski F, Bulakowska A, Bednarski P, Grunert R: Synthesis, structure and anticancer activity of novel 2,4-diamino-1,3,5-triazine derivatives. Eur J Med Chem. 2006 Feb;41(2):219-25. Epub 2005 Dec 27. [PubMed:16377034 ]
  3. Van Tassle AJ, Prantil MA, Fleming GR: Investigation of the excited state structure of DCM via ultrafast electronic pump/vibrational probe. J Phys Chem B. 2006 Sep 28;110(38):18989-95. [PubMed:16986894 ]
  4. Bera M, Noll BC: Two new oximate-bridged square-planar dinuclear nickel(II) complexes. Acta Crystallogr C. 2007 Dec;63(Pt 12):m553-6. Epub 2007 Nov 14. [PubMed:18057592 ]
  5. Liu JL, Yan CW, Li YT, Wu ZY, Zhang WJ: Diacetonitrile-1kappaN,3kappaN-bis{mu-trans-N-[3-(dimethylamino)propyl]-N'-(2-hyd roxyethyl)oxamidato(2-)}-1:2kappa(5)N,N',O:O',N'';2:3kappa(5)O',N'':N,N',O-dithio cyanato-1kappaN,3kappaN-tricopper(II). Acta Crystallogr C. 2008 Apr;64(Pt 4):m149-52. doi: 10.1107/S0108270108003296. Epub 2008 Mar 8. [PubMed:18391374 ]
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