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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:36:56 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033842

Secondary Accession Numbers

HMDB33842

Metabolite Identification

Common Name

3,4-Dimethoxy-1,2-benzenedicarboxylic acid

Description

3,4-Dimethoxy-1,2-benzenedicarboxylic acid belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on 3,4-Dimethoxy-1,2-benzenedicarboxylic acid.

Structure

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


  Mrv0541 05061307242D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033842

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
QSWJYWSRUJSAFH-UHFFFAOYSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.7150841115585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethoxybenzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.9730691006666667

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.373404377337261

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.547830100691569

> <JCHEM_PKA_STRONGEST_BASIC>
-4.643644878924402

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
53.49680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethoxybenzene-1,2-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7    9                                                  
CONECT    6    4    8   15                                                  
CONECT    7    5    8   10                                                  
CONECT    8    6    7   16                                                  
CONECT    9    5   11   12                                                  
CONECT   10    7   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    1    6                                                       
CONECT   16    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0033842
HETATM    1  C1  UNL     1       3.519  -1.294  -0.078  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.534  -0.383  -0.543  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.216  -0.554  -0.195  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.784  -1.591   0.605  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.541  -1.749   0.946  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.444  -0.821   0.454  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.848  -0.949   0.788  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.666  -0.107   0.342  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.254  -2.003   1.595  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.035   0.231  -0.352  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.965   1.219  -0.881  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.486   0.968  -1.998  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.309   2.389  -0.257  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.294   0.376  -0.685  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.704   1.416  -1.483  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.092   2.656  -0.912  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.472  -1.180  -0.649  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.721  -1.044   0.969  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.193  -2.348  -0.202  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.503  -2.306   0.980  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.917  -2.547   1.569  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.008  -2.075   2.584  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.278   2.701  -0.308  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.856   3.172  -1.566  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.222   3.329  -0.779  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.639   2.494   0.057  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   22
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   13   23
CONECT   14   15
CONECT   15   16
CONECT   16   24   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethoxy-1,2-benzenedicarboxylate	Generator
3,4-Dimethoxyphthalic acid	HMDB
Hemipic acid	HMDB
Hemipinic acid	HMDB
3,4-Dimethoxybenzene-1,2-dicarboxylate	Generator

Chemical Formula

C₁₀H₁₀O₆

Average Molecular Weight

226.1828

Monoisotopic Molecular Weight

226.047738052

IUPAC Name

3,4-dimethoxybenzene-1,2-dicarboxylic acid

Traditional Name

3,4-dimethoxybenzene-1,2-dicarboxylic acid

CAS Registry Number

518-90-1

SMILES

COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

InChI Key

QSWJYWSRUJSAFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid
Anisole
Phenol ether
Phenoxy compound
Benzoyl
Methoxybenzene
Alkyl aryl ether
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033842)
Cytoplasm (HMDB: HMDB0033842)

Source

Exogenous

Food

Food (HMDB: HMDB0033842)

Not Available

Nutrient (HMDB: HMDB0033842)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7808 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.65 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.97	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.5 m³·mol⁻¹	ChemAxon
Polarizability	20.72 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]+	151.6	31661259
DarkChem	[M-H]-	149.126	31661259
DeepCCS	[M+H]+	148.038	30932474
DeepCCS	[M-H]-	145.68	30932474
DeepCCS	[M-2H]-	179.165	30932474
DeepCCS	[M+Na]+	154.135	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethoxy-1,2-benzenedicarboxylic acid	COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O	3046.2	Standard polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid	COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O	1806.5	Standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid	COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O	2064.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TMS,isomer #1	COC1=CC=C(C(=O)O)C(C(=O)O[Si](C)(C)C)=C1OC	1953.0	Semi standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TMS,isomer #2	COC1=CC=C(C(=O)O[Si](C)(C)C)C(C(=O)O)=C1OC	1954.8	Semi standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,2TMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1OC	2011.5	Semi standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TBDMS,isomer #1	COC1=CC=C(C(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC	2219.1	Semi standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TBDMS,isomer #2	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1OC	2214.7	Semi standard non polar	33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,2TBDMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC	2462.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1950000000-815b590fdd6d6313168f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-7196000000-55a0addca8138758d34c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 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 - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Positive-QTOF	splash10-004i-0190000000-70df9010c516eb387422	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Positive-QTOF	splash10-0059-0790000000-7af0a42a2364704d5a3a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Positive-QTOF	splash10-001j-6900000000-988df0e2e7ee7824b0a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Negative-QTOF	splash10-003r-0970000000-3db9839e856053afa306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Negative-QTOF	splash10-001r-0910000000-f856437af165048373ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Negative-QTOF	splash10-0f80-2900000000-d6cfd37b3f90a8f319d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Positive-QTOF	splash10-0a6r-0190000000-91fbfe493b059c22ced1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Positive-QTOF	splash10-0a4i-1590000000-b691386e4424fa6a402c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Positive-QTOF	splash10-0002-9300000000-40aeb023ef02d6824ffb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Negative-QTOF	splash10-001i-0900000000-03257cd234a0e3bb18ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Negative-QTOF	splash10-0019-0900000000-a5f95c689d0af08f9765	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Negative-QTOF	splash10-000i-1900000000-210d4eb142e292ae8e62	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012016

KNApSAcK ID

Not Available

Chemspider ID

61516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68209

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,4-Dimethoxy-1,2-benzenedicarboxylic acid (HMDB0033842)

MOL for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D MOL for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D SDF for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D-SDF for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

PDB for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D PDB for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

SMILES for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

INCHI for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

Structure for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D Structure for HMDB0033842 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra