Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:42:50 UTC

Update Date

2023-02-21 17:30:09 UTC

HMDB ID

HMDB0060679

Secondary Accession Numbers

HMDB60679

Metabolite Identification

Common Name

Glycinexylidide

Description

Glycinexylidide, also known as GX, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. Glycinexylidide is a metabolite of lidocaine. Glycinexylidide is a very strong basic compound (based on its pKa). In humans, glycinexylidide is involved in lidocaine (local anaesthetic) metabolism pathway. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  C   UNK     0      26.363 -18.950   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      27.703 -19.725   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      25.029 -19.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.363 -17.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.694 -18.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.035 -21.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.029 -16.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.691 -16.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.694 -17.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.065 -18.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.365 -19.693   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.068 -17.375   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      31.685 -18.932   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1   10                                                       
CONECT    3    1    5    6                                                  
CONECT    4    1    7    8                                                  
CONECT    5    3    9                                                       
CONECT    6    3                                                            
CONECT    7    4    9                                                       
CONECT    8    4                                                            
CONECT    9    5    7                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0060679
HETATM    1  C1  UNL     1      -0.778  -2.349   0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.419  -1.142   0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.670  -1.285  -0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.242  -0.140  -0.983  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.601   1.083  -0.927  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.355   1.203  -0.339  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.616   2.470  -0.244  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.770   0.062   0.194  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.503   0.140   0.805  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.666  -0.053   0.019  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.568  -0.295  -1.227  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.037   0.012   0.584  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.028  -0.222  -0.440  1.00  0.00           N  
HETATM   14  H1  UNL     1      -0.263  -2.972  -0.030  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.601  -2.940   1.191  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.093  -2.081   1.546  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.169  -2.257  -0.496  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.215  -0.231  -1.444  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.042   1.978  -1.336  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.007   2.527   0.682  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.361   3.288  -0.148  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.083   2.633  -1.095  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.614   0.335   1.814  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.200  -0.751   1.371  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.222   1.021   1.012  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.396   0.701  -0.801  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.872  -0.734  -0.085  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    8    8
CONECT    7   20   21   22
CONECT    8    9
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   24   25
CONECT   13   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-2',6'-acetoxylidide	ChEBI
2-Amino-2',6'-dimethylacetoanilide	ChEBI
2-Amino-N-(2,6-dimethyl-phenyl)-acetamide	ChEBI
Glycine xylidide	ChEBI
Glycylxylidide	ChEBI
GX	ChEBI
N-(2,6-Dimethylphenyl)-2-aminoacetamide	ChEBI
N-(2,6-Dimethylphenyl)glycinamide	ChEBI
Glycinexylidide monohydrochloride	HMDB

Chemical Formula

C₁₀H₁₄N₂O

Average Molecular Weight

178.231

Monoisotopic Molecular Weight

178.11061308

IUPAC Name

2-amino-N-(2,6-dimethylphenyl)acetamide

Traditional Name

glycinexylidide

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(C)=C1NC(=O)CN

InChI Identifier

InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)

InChI Key

IXYVBZOSGGJWCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amino acid amide (CHEBI:357241 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060679)

Organ

Liver (HMDB: HMDB0060679)
Kidney (HMDB: HMDB0060679)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060679)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Lidocaine (Antiarrhythmic) Action Pathway (PathBank: SMP0000328)
Lidocaine (Local Anaesthetic) Action Pathway (PathBank: SMP0000398)

Metabolic pathway

Lidocaine (Local Anaesthetic) Metabolism Pathway (PathBank: SMP0000620)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.11 g/L	ALOGPS
logP	0.18	ALOGPS
logP	1.31	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.36 m³·mol⁻¹	ChemAxon
Polarizability	19.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.803	31661259
DarkChem	[M-H]-	137.034	31661259
DeepCCS	[M+H]+	138.815	30932474
DeepCCS	[M-H]-	136.266	30932474
DeepCCS	[M-2H]-	171.941	30932474
DeepCCS	[M+Na]+	147.311	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.1	32859911
AllCCS	[M+NH4]+	143.3	32859911
AllCCS	[M+Na]+	144.4	32859911
AllCCS	[M-H]-	141.1	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycinexylidide	CC1=CC=CC(C)=C1NC(=O)CN	2482.3	Standard polar	33892256
Glycinexylidide	CC1=CC=CC(C)=C1NC(=O)CN	1690.2	Standard non polar	33892256
Glycinexylidide	CC1=CC=CC(C)=C1NC(=O)CN	1747.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycinexylidide,1TMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C	1828.4	Semi standard non polar	33892256
Glycinexylidide,1TMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C	1740.3	Standard non polar	33892256
Glycinexylidide,1TMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C	2437.9	Standard polar	33892256
Glycinexylidide,1TMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C	1643.4	Semi standard non polar	33892256
Glycinexylidide,1TMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C	1739.9	Standard non polar	33892256
Glycinexylidide,1TMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C	2438.1	Standard polar	33892256
Glycinexylidide,2TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1747.8	Semi standard non polar	33892256
Glycinexylidide,2TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1822.7	Standard non polar	33892256
Glycinexylidide,2TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	2078.4	Standard polar	33892256
Glycinexylidide,2TMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1984.3	Semi standard non polar	33892256
Glycinexylidide,2TMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1921.3	Standard non polar	33892256
Glycinexylidide,2TMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2336.7	Standard polar	33892256
Glycinexylidide,3TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1903.5	Semi standard non polar	33892256
Glycinexylidide,3TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1970.0	Standard non polar	33892256
Glycinexylidide,3TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2043.3	Standard polar	33892256
Glycinexylidide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C(C)(C)C	2064.3	Semi standard non polar	33892256
Glycinexylidide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C(C)(C)C	1964.2	Standard non polar	33892256
Glycinexylidide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1NC(=O)CN[Si](C)(C)C(C)(C)C	2509.3	Standard polar	33892256
Glycinexylidide,1TBDMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C(C)(C)C	1879.9	Semi standard non polar	33892256
Glycinexylidide,1TBDMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C(C)(C)C	1929.1	Standard non polar	33892256
Glycinexylidide,1TBDMS,isomer #2	CC1=CC=CC(C)=C1N(C(=O)CN)[Si](C)(C)C(C)(C)C	2501.6	Standard polar	33892256
Glycinexylidide,2TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2204.7	Semi standard non polar	33892256
Glycinexylidide,2TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2230.1	Standard non polar	33892256
Glycinexylidide,2TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.5	Standard polar	33892256
Glycinexylidide,2TBDMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2422.2	Semi standard non polar	33892256
Glycinexylidide,2TBDMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2288.2	Standard non polar	33892256
Glycinexylidide,2TBDMS,isomer #2	CC1=CC=CC(C)=C1NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2490.5	Standard polar	33892256
Glycinexylidide,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2590.0	Semi standard non polar	33892256
Glycinexylidide,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.6	Standard non polar	33892256
Glycinexylidide,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2399.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9800000000-5805697b21d5e8be230a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 10V, Positive-QTOF	splash10-004i-4900000000-f007d2e6587e7eb5f04c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 20V, Positive-QTOF	splash10-053r-9500000000-b21f8610ff8b2bd68339	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 40V, Positive-QTOF	splash10-0a59-9400000000-30ac1821a4bfe83f47bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 10V, Negative-QTOF	splash10-004i-0900000000-361255e779c1e47f749c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 20V, Negative-QTOF	splash10-00b9-0900000000-b3aa7081b0cca8883374	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 40V, Negative-QTOF	splash10-00di-2900000000-fec20460cbf1144235b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 10V, Positive-QTOF	splash10-05di-0900000000-334892eb981d32eece13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 20V, Positive-QTOF	splash10-074i-0900000000-86c4e42bacae35b08ba2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 40V, Positive-QTOF	splash10-0a4i-3900000000-f0327e19dfdbb241d355	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 10V, Negative-QTOF	splash10-00fr-0900000000-a9d398a953f9e0b363d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 20V, Negative-QTOF	splash10-00di-5900000000-40f955149c450c914052	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinexylidide 40V, Negative-QTOF	splash10-0fdo-6900000000-fa246a6254dba94fcd99	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Lidocaine (Local Anaesthetic) Action Pathway		Not Available
Lidocaine (Local Anaesthetic) Metabolism Pathway		Not Available
Lidocaine (Antiarrhythmic) Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16569

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87833

PDB ID

Not Available

ChEBI ID

357241

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Glycinexylidide (HMDB0060679)

MOL for HMDB0060679 (Glycinexylidide)

3D MOL for HMDB0060679 (Glycinexylidide)

3D SDF for HMDB0060679 (Glycinexylidide)

3D-SDF for HMDB0060679 (Glycinexylidide)

PDB for HMDB0060679 (Glycinexylidide)

3D PDB for HMDB0060679 (Glycinexylidide)

SMILES for HMDB0060679 (Glycinexylidide)

INCHI for HMDB0060679 (Glycinexylidide)

Structure for HMDB0060679 (Glycinexylidide)

3D Structure for HMDB0060679 (Glycinexylidide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra