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

2012-09-11 17:30:22 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029430

Secondary Accession Numbers

HMDB29430

Metabolite Identification

Common Name

Methionine sulfoximine

Description

Methionine sulfoximine, also known as methionine analog, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on Methionine sulfoximine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-(S-methylsulphonimidoyl)butyric acid	ChEBI
2-Amino-4-(S-methylsulfonimidoyl)butyrate	Generator
2-Amino-4-(S-methylsulfonimidoyl)butyric acid	Generator
2-Amino-4-(S-methylsulphonimidoyl)butyrate	Generator
Methionine sulphoximine	Generator
2-Amino-4-(S-methylsulfonimidoyl)-butanoic acid	HMDB
2-Amino-4-(S-methylsulfonimidoyl)butanoic acid	HMDB
Butanoic acid, 2-amino-4-(S-methylsulfonimidoyl)- (9ci)	HMDB
DL-(3-Amino-3-carboxypropyl) methyl sulfoximine	HMDB
DL-Methionine DL-sulfoximine	HMDB
DL-Methionine sulfoximine	HMDB
DL-Methionine-DL-sulfoximine	HMDB
L -S-(3-Amino-3-carboxypropyl)-S-methylsulfoximine	HMDB
L-Methionine sulfoximine	HMDB
L-Methionine-RS-sulfoximine	HMDB
Methionine analog	HMDB
S-(3-Amino-3-carboxypropyl)-S-methyl-DL-sulfoximine	HMDB
S-(3-Amino-3-carboxypropyl)-S-methylsulfoximine, 9ci	HMDB

Chemical Formula

C₅H₁₂N₂O₃S

Average Molecular Weight

180.225

Monoisotopic Molecular Weight

180.05686295

IUPAC Name

2-amino-4-[imino(methyl)oxo-λ⁶-sulfanyl]butanoic acid

Traditional Name

methionine sulfoximine

CAS Registry Number

1982-67-8

SMILES

CS(=N)(=O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)

InChI Key

SXTAYKAGBXMACB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Thia fatty acid
Fatty acyl
Fatty acid
Carbo-azosulfone
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:47833 )
methionine derivative (CHEBI:47833 )
sulfoximide (CHEBI:47833 )

Ontology

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	7.39 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.22 m³·mol⁻¹	ChemAxon
Polarizability	17.31 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	139.44	31661259
DarkChem	[M-H]-	132.169	31661259
DeepCCS	[M+H]+	133.346	30932474
DeepCCS	[M-H]-	129.518	30932474
DeepCCS	[M-2H]-	166.759	30932474
DeepCCS	[M+Na]+	142.298	30932474
AllCCS	[M+H]+	137.8	32859911
AllCCS	[M+H-H2O]+	134.1	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.2	32859911
AllCCS	[M-H]-	135.1	32859911
AllCCS	[M+Na-2H]-	137.1	32859911
AllCCS	[M+HCOO]-	139.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionine sulfoximine	CS(=N)(=O)CCC(N)C(O)=O	2631.9	Standard polar	33892256
Methionine sulfoximine	CS(=N)(=O)CCC(N)C(O)=O	1649.9	Standard non polar	33892256
Methionine sulfoximine	CS(=N)(=O)CCC(N)C(O)=O	2044.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionine sulfoximine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(C)(=N)=O	1723.7	Semi standard non polar	33892256
Methionine sulfoximine,1TMS,isomer #2	C[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O	1768.1	Semi standard non polar	33892256
Methionine sulfoximine,1TMS,isomer #3	C[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O	1820.3	Semi standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #1	C[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O[Si](C)(C)C	1791.0	Semi standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #1	C[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O[Si](C)(C)C	1876.0	Standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #2	C[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O[Si](C)(C)C	1810.3	Semi standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #2	C[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O[Si](C)(C)C	2005.8	Standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #3	C[Si](C)(C)N(C(CCS(C)(=N)=O)C(=O)O)[Si](C)(C)C	1923.7	Semi standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #3	C[Si](C)(C)N(C(CCS(C)(=N)=O)C(=O)O)[Si](C)(C)C	1943.3	Standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #4	C[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C)C(=O)O	1882.2	Semi standard non polar	33892256
Methionine sulfoximine,2TMS,isomer #4	C[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C)C(=O)O	2017.7	Standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(C)(=N)=O)N([Si](C)(C)C)[Si](C)(C)C	1942.6	Semi standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(C)(=N)=O)N([Si](C)(C)C)[Si](C)(C)C	2111.2	Standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #2	C[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1884.0	Semi standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #2	C[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2204.3	Standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #3	C[Si](C)(C)N=S(C)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2036.0	Semi standard non polar	33892256
Methionine sulfoximine,3TMS,isomer #3	C[Si](C)(C)N=S(C)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2282.6	Standard non polar	33892256
Methionine sulfoximine,4TMS,isomer #1	C[Si](C)(C)N=S(C)(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2034.1	Semi standard non polar	33892256
Methionine sulfoximine,4TMS,isomer #1	C[Si](C)(C)N=S(C)(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2430.8	Standard non polar	33892256
Methionine sulfoximine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(C)(=N)=O	1964.6	Semi standard non polar	33892256
Methionine sulfoximine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O	2002.5	Semi standard non polar	33892256
Methionine sulfoximine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O	2064.7	Semi standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2219.0	Semi standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(C)(=N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2434.4	Standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2262.4	Semi standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2521.3	Standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCS(C)(=N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2349.5	Semi standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCS(C)(=N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2471.9	Standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2327.5	Semi standard non polar	33892256
Methionine sulfoximine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2518.0	Standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(C)(=N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2560.8	Semi standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(C)(=N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.3	Standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2504.6	Semi standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2948.1	Standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.1	Semi standard non polar	33892256
Methionine sulfoximine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.2	Standard non polar	33892256
Methionine sulfoximine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2860.8	Semi standard non polar	33892256
Methionine sulfoximine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=S(C)(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionine sulfoximine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g3-9400000000-39eb9b1c19656101807f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionine sulfoximine GC-MS (1 TMS) - 70eV, Positive	splash10-0kml-9830000000-8c60540104f1eff3b608	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionine sulfoximine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionine sulfoximine 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 - Methionine sulfoximine 10V, Positive-QTOF	splash10-01q0-1900000000-5f4a2799e9e88f83a130	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 20V, Positive-QTOF	splash10-00kr-2900000000-1e11b1b9f79b155b60f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 40V, Positive-QTOF	splash10-0a4i-9000000000-7c79014a30a2d94b57ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 10V, Negative-QTOF	splash10-004i-9800000000-8deb0d7e65d9ba3d95d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 20V, Negative-QTOF	splash10-03fr-9100000000-90474a0361dbafe8c827	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 40V, Negative-QTOF	splash10-00or-9000000000-ec385f6be25ad248e8a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 10V, Positive-QTOF	splash10-0540-1900000000-56f789cad5a02836ce3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 20V, Positive-QTOF	splash10-0a4i-9200000000-9afbbc21c2767dd126ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 40V, Positive-QTOF	splash10-0a4i-9000000000-d1990604bd7e2315866f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 10V, Negative-QTOF	splash10-004i-3900000000-fbe6a13637e0f55b1b6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 20V, Negative-QTOF	splash10-01t9-9300000000-49ef1fc92e1d4b412c1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionine sulfoximine 40V, Negative-QTOF	splash10-03fr-9000000000-04a7187d1aac9b35d737	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000532

KNApSAcK ID

Not Available

Chemspider ID

15302

KEGG Compound ID

C03510

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methionine sulfoximine

METLIN ID

Not Available

PubChem Compound

16118

PDB ID

Not Available

ChEBI ID

47833

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

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

Showing metabocard for Methionine sulfoximine (HMDB0029430)

MOL for HMDB0029430 (Methionine sulfoximine)

3D MOL for HMDB0029430 (Methionine sulfoximine)

3D SDF for HMDB0029430 (Methionine sulfoximine)

3D-SDF for HMDB0029430 (Methionine sulfoximine)

PDB for HMDB0029430 (Methionine sulfoximine)

3D PDB for HMDB0029430 (Methionine sulfoximine)

SMILES for HMDB0029430 (Methionine sulfoximine)

INCHI for HMDB0029430 (Methionine sulfoximine)

Structure for HMDB0029430 (Methionine sulfoximine)

3D Structure for HMDB0029430 (Methionine sulfoximine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra