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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:36 UTC

Update Date

2023-02-21 17:30:11 UTC

HMDB ID

HMDB0060715

Secondary Accession Numbers

HMDB60715

Metabolite Identification

Common Name

2-Hydroxy-4-trifluoromethyl benzoic acid

Description

2-Hydroxy-4-trifluoromethyl benzoic acid is a metabolite of triflusal. Triflusal is a platelet aggregation inhibitor that was discovered and developed in the Uriach Laboratories, and commercialised in Spain since 1981. Currently, it is available in 25 countries in Europe, Asia, Africa and America. It is a drug of the salicylate family but it is not a derivative of acetylsalicylic acid (ASA). Trade names include Disgren, Grendis, Aflen and Triflux (Wikipedia)

Structure

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


  Mrv0541 07041311542D          

 14 14  0  0  0  0            999 V2000
    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
    0.0000    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)

> <INCHI_KEY>
XMLFPUBZFSJWCN-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O3

> <MOLECULAR_WEIGHT>
206.1187

> <EXACT_MASS>
206.019078641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.323365429853222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(trifluoromethyl)benzoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.8551118839999994

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.40081062724849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7575484787906714

> <JCHEM_PKA_STRONGEST_BASIC>
-6.322593883815785

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.2688

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(trifluoromethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    8                                                  
CONECT    5    2    6    7                                                  
CONECT    6    3    5   12                                                  
CONECT    7    5   13   14                                                  
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-4-trifluoromethyl benzoate	Generator
2-Hydroxy-4-trifluoromethylbenzoic acid	HMDB
4-TFMSA	HMDB
HTB	HMDB
4-Trifluoromethylsalicylic acid	MeSH

Chemical Formula

C₈H₅F₃O₃

Average Molecular Weight

206.1187

Monoisotopic Molecular Weight

206.019078641

IUPAC Name

2-hydroxy-4-(trifluoromethyl)benzoic acid

Traditional Name

2-hydroxy-4-(trifluoromethyl)benzoic acid

CAS Registry Number

328-90-5

SMILES

OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)

InChI Key

XMLFPUBZFSJWCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Trifluoromethylbenzene
Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Organohalogen compound
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0060715)
Membrane (HMDB: HMDB0060715)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060715)

Organ

Kidney (HMDB: HMDB0060715)
Liver (HMDB: HMDB0060715)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060715)

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	3.19 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.86	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.27 m³·mol⁻¹	ChemAxon
Polarizability	15.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	145.083	30932474
DeepCCS	[M-H]-	142.687	30932474
DeepCCS	[M-2H]-	176.828	30932474
DeepCCS	[M+Na]+	151.264	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	133.9	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-4-trifluoromethyl benzoic acid	OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F	1950.4	Standard polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid	OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F	1284.6	Standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid	OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F	1342.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-4-trifluoromethyl benzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(C(F)(F)F)C=C1O	1320.9	Semi standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(F)(F)F)=CC=C1C(=O)O	1411.8	Semi standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(C(F)(F)F)C=C1O[Si](C)(C)C	1435.2	Semi standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(F)(F)F)C=C1O	1560.5	Semi standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(F)(F)F)=CC=C1C(=O)O	1638.7	Semi standard non polar	33892256
2-Hydroxy-4-trifluoromethyl benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(F)(F)F)C=C1O[Si](C)(C)C(C)(C)C	1869.0	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 - 2-Hydroxy-4-trifluoromethyl benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-1920000000-c2e6f654f7493ecf208d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03ki-7093000000-11fc1ca514c8731fb0d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic 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 - 2-Hydroxy-4-trifluoromethyl benzoic acid 10V, Positive-QTOF	splash10-0a4i-0490000000-71e7e000d95d3059ed67	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 20V, Positive-QTOF	splash10-052r-0940000000-18198ce85355627778b2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 40V, Positive-QTOF	splash10-029j-3900000000-99375180a53bb5870471	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 10V, Negative-QTOF	splash10-0bt9-0690000000-2cc450bf3a04d68c7183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 20V, Negative-QTOF	splash10-03di-0910000000-6b25e242e4423c7d86f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 40V, Negative-QTOF	splash10-03di-3900000000-084bfb083d8f242ac65f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 10V, Negative-QTOF	splash10-0bt9-0490000000-61c8d41358625c8327a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 20V, Negative-QTOF	splash10-03di-0930000000-5371c30a8d1fd3bff403	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 40V, Negative-QTOF	splash10-03xr-4900000000-c6ce02cdf694fde92112	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 10V, Positive-QTOF	splash10-000i-0920000000-9c142b14a4e679a2022b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 20V, Positive-QTOF	splash10-000i-0900000000-e91bfa454898f0ba31ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-trifluoromethyl benzoic acid 40V, Positive-QTOF	splash10-014i-9400000000-b7402802a84cf1401d93	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

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

164578

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-Hydroxy-4-trifluoromethyl benzoic acid (HMDB0060715)

MOL for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

3D MOL for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

3D SDF for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

3D-SDF for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

PDB for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

3D PDB for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

SMILES for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

INCHI for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

Structure for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

3D Structure for HMDB0060715 (2-Hydroxy-4-trifluoromethyl benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra