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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:21 UTC

Update Date

2019-07-23 07:14:55 UTC

HMDB ID

HMDB0060712

Secondary Accession Numbers

HMDB60712

Metabolite Identification

Common Name

2-Amino-5,6-dichloro-3,4,-dihydroquinazoline

Description

2-Amino-5,6-dichloro-3,4,-dihydroquinazoline belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline is a very strong basic compound (based on its pKa). 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline is a metabolite of anagrelide. Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia), or overproduction of blood platelets. It also has been used in the treatment of chronic myeloid leukemia.

Structure

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

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4   12                                                       
CONECT    4    3    6    7                                                  
CONECT    5    1    7    9                                                  
CONECT    6    2    4   13                                                  
CONECT    7    4    5   10                                                  
CONECT    8   11   12   13                                                  
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    3    8                                                       
CONECT   13    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-5,6-dichloro-3,4-dihydroquinazoline	HMDB

Chemical Formula

C₈H₇Cl₂N₃

Average Molecular Weight

216.067

Monoisotopic Molecular Weight

215.001702653

IUPAC Name

5,6-dichloro-1,2,3,4-tetrahydroquinazolin-2-imine

Traditional Name

5,6-dichloro-3,4-dihydro-1H-quinazolin-2-imine

CAS Registry Number

Not Available

SMILES

ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1

InChI Identifier

InChI=1S/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)

InChI Key

VBKOTIVQMCTTAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Aryl chloride
Aryl halide
Benzenoid
Guanidine
Azacycle
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060712)

Organ

Kidney (HMDB: HMDB0060712)
Liver (HMDB: HMDB0060712)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060712)

Cellular substructure

Cytoplasm (HMDB: HMDB0060712)
Membrane (HMDB: HMDB0060712)

Source

Endogenous

Endogenous (HMDB: HMDB0060712)

Process

Not Available

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	0.46 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.18	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	47.91 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.13 m³·mol⁻¹	ChemAxon
Polarizability	19.87 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	142.914	30932474
DeepCCS	[M-H]-	140.547	30932474
DeepCCS	[M-2H]-	175.329	30932474
DeepCCS	[M+Na]+	150.117	30932474
AllCCS	[M+H]+	142.4	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	138.5	32859911
AllCCS	[M+Na-2H]-	138.9	32859911
AllCCS	[M+HCOO]-	139.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline	ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1	3924.7	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline	ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1	1905.1	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline	ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1	2295.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1	C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	2168.2	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1	C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	2077.5	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #1	C[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	3692.5	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	2159.2	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	2064.6	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #2	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	3739.6	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	2229.5	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	2111.0	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TMS,isomer #3	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	3695.7	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	2035.3	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	2167.7	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #1	C[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	3342.9	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N	2130.8	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N	2204.0	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #2	C[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C)C1=N	3120.4	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3	C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C	2106.7	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3	C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C	2223.0	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TMS,isomer #3	C[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C	3500.5	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	2063.5	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	2201.3	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C	2756.4	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	2422.9	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	2308.1	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=N)NCC2=C1C=CC(Cl)=C2Cl	3664.0	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	2389.3	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	2307.3	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1	3708.0	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	2432.7	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	2313.0	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)NC1=N	3764.9	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	2514.9	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	2651.0	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1NCC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	3281.9	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N	2520.6	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N	2681.5	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC2=C(C=CC(Cl)=C2Cl)N([Si](C)(C)C(C)(C)C)C1=N	3120.8	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C	2543.3	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C	2667.8	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2=CC=C(Cl)C(Cl)=C2CN1[Si](C)(C)C(C)(C)C	3491.1	Standard polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	2713.5	Semi standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	2903.9	Standard non polar	33892256
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)CC2=C(C=CC(Cl)=C2Cl)N1[Si](C)(C)C(C)(C)C	2906.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-1910000000-15f335e8067ba5e18232	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 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 - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 10V, Positive-QTOF	splash10-014i-0090000000-542b22fe2af3799947e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 20V, Positive-QTOF	splash10-00di-0930000000-a584acd94d53825eb36f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 40V, Positive-QTOF	splash10-0002-1900000000-1c2a25680830c8ea4632	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 10V, Negative-QTOF	splash10-03di-0290000000-ddea78bf7147dbd8245e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 20V, Negative-QTOF	splash10-01ox-9150000000-64ccbedb922d8aae745f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 40V, Negative-QTOF	splash10-0006-9100000000-bd73d59e277fb6b087c1	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9904281

PDB ID

Not Available

ChEBI ID

Not Available

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 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline (HMDB0060712)

MOL for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

3D MOL for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

3D SDF for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

3D-SDF for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

PDB for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

3D PDB for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

SMILES for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

INCHI for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

Structure for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

3D Structure for HMDB0060712 (2-Amino-5,6-dichloro-3,4,-dihydroquinazoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra