Metabolite Metyrapol

Name

Metyrapol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 228.2896
Monoisotopic: 228.126263144

Chemical Formula

C₁₄H₁₆N₂O

InChI Key

DDFNHFXLQJLFSX-UHFFFAOYSA-N

InChI

InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3

IUPAC Name

2-methyl-1,2-bis(pyridin-3-yl)propan-1-ol

SMILES

CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-6920000000-d529e81df6c4b062377e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-96fdb5f857e3584f7080
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0980000000-7b373abd0e617fd0c824
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-5970000000-5862250fc336ad15effa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9620000000-8c273920958da9d9d604
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-eb0b8a1f8e6e5f7d4e16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-3900000000-af4075a0616285ba49b2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.0273978	predicted	DarkChem Lite v0.1.0
[M-H]-	155.60182	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.7811978	predicted	DarkChem Lite v0.1.0
[M+H]+	157.95982	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.9237978	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.05296	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties