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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:06:40 UTC

Update Date

2021-09-26 22:53:09 UTC

HMDB ID

HMDB0244995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-5-chlorobenzophenone

Description

2-Amino-5-chlorobenzophenone, also known as 2-ACB, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review a significant number of articles have been published on 2-Amino-5-chlorobenzophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-5-chlorobenzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-5-chlorobenzophenone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004221606502D          

 16 17  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244995

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2

> <INCHI_KEY>
ZUWXHHBROGLWNH-UHFFFAOYSA-N

> <FORMULA>
C13H10ClNO

> <MOLECULAR_WEIGHT>
231.68

> <EXACT_MASS>
231.0450916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.477321389983913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzoyl-4-chloroaniline

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.857717575666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.852927808892109

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
66.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-chlorobenzophenone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       4.001   8.470   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5   13                                                  
CONECT   10    6    8   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12    7   11   15                                                  
CONECT   13    9   11   16                                                  
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0244995
HETATM    1  N1  UNL     1       1.849   2.149   1.544  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.156   1.051   0.698  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.461   0.705   0.409  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.729  -0.362  -0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.710  -1.102  -0.957  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.049  -2.471  -2.008  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.405  -0.750  -0.663  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.097   0.309   0.152  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.248   0.744   0.455  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.423   1.834   1.126  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.476   0.087   0.084  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.576   0.883  -0.272  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.764   0.276  -0.579  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.943  -1.089  -0.558  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.869  -1.869  -0.210  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.640  -1.279   0.111  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.467   2.035   2.505  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.011   3.112   1.196  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.274   1.282   0.833  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.761  -0.624  -0.631  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.642  -1.331  -1.126  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.427   1.969  -0.287  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.590   0.914  -0.848  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.901  -1.553  -0.807  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.928  -2.961  -0.169  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.828  -1.957   0.413  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    8
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6    7
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-ACB	HMDB
2-amino-5-Chlorobenzophenone	MeSH

Chemical Formula

C₁₃H₁₀ClNO

Average Molecular Weight

231.68

Monoisotopic Molecular Weight

231.0450916

IUPAC Name

2-benzoyl-4-chloroaniline

Traditional Name

2-amino-5-chlorobenzophenone

CAS Registry Number

Not Available

SMILES

NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2

InChI Key

ZUWXHHBROGLWNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Benzoyl
Aniline or substituted anilines
Aryl ketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous amide
Ketone
Amine
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	3.24	ALOGPS
logP	3.86	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.14 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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]+	154.158	30932474
DeepCCS	[M-H]-	151.762	30932474
DeepCCS	[M-2H]-	184.815	30932474
DeepCCS	[M+Na]+	160.182	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5-chlorobenzophenone	NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	3249.2	Standard polar	33892256
2-Amino-5-chlorobenzophenone	NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	2074.1	Standard non polar	33892256
2-Amino-5-chlorobenzophenone	NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	2063.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5-chlorobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2094.5	Semi standard non polar	33892256
2-Amino-5-chlorobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2189.9	Standard non polar	33892256
2-Amino-5-chlorobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2558.0	Standard polar	33892256
2-Amino-5-chlorobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C	2094.9	Semi standard non polar	33892256
2-Amino-5-chlorobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C	2160.7	Standard non polar	33892256
2-Amino-5-chlorobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C	2473.1	Standard polar	33892256
2-Amino-5-chlorobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2308.0	Semi standard non polar	33892256
2-Amino-5-chlorobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2415.5	Standard non polar	33892256
2-Amino-5-chlorobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	2694.4	Standard polar	33892256
2-Amino-5-chlorobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2541.4	Semi standard non polar	33892256
2-Amino-5-chlorobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2606.6	Standard non polar	33892256
2-Amino-5-chlorobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2671.5	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-chlorobenzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r00-6950000000-f69b50a3a0366d565946	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-chlorobenzophenone 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-chlorobenzophenone 10V, Positive-QTOF	splash10-001i-0190000000-484381dae29a7e9c8c2c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 20V, Positive-QTOF	splash10-0pc0-0930000000-829c755c3971e44039d1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 40V, Positive-QTOF	splash10-0pb9-3900000000-39dde94e1391e9ea942a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 10V, Negative-QTOF	splash10-001i-0090000000-93da9c2f5cd29a7ec368	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 20V, Negative-QTOF	splash10-001i-1390000000-4dfb2e88559b197c0cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 40V, Negative-QTOF	splash10-004i-5910000000-836cc6bdb2f8582ddf70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 10V, Positive-QTOF	splash10-001i-0090000000-e7b0864b8ac2c6f811e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 20V, Positive-QTOF	splash10-0f89-0690000000-8792b3d4624c34a2b58d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 40V, Positive-QTOF	splash10-004i-4900000000-6be8e2594df827c2f2e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 10V, Negative-QTOF	splash10-001i-0090000000-c4c23094a771d1f7d558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 20V, Negative-QTOF	splash10-001i-0090000000-c4c23094a771d1f7d558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-chlorobenzophenone 40V, Negative-QTOF	splash10-0059-9510000000-5f0b752537f375c894dc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

12339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12870

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Amino-5-chlorobenzophenone (HMDB0244995)

MOL for HMDB0244995 (2-Amino-5-chlorobenzophenone)

3D MOL for HMDB0244995 (2-Amino-5-chlorobenzophenone)

3D SDF for HMDB0244995 (2-Amino-5-chlorobenzophenone)

3D-SDF for HMDB0244995 (2-Amino-5-chlorobenzophenone)

PDB for HMDB0244995 (2-Amino-5-chlorobenzophenone)

3D PDB for HMDB0244995 (2-Amino-5-chlorobenzophenone)

SMILES for HMDB0244995 (2-Amino-5-chlorobenzophenone)

INCHI for HMDB0244995 (2-Amino-5-chlorobenzophenone)

Structure for HMDB0244995 (2-Amino-5-chlorobenzophenone)

3D Structure for HMDB0244995 (2-Amino-5-chlorobenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra