Metabolite 67M-1

Name

67M-1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OUZ34W2CFD

CAS number

Not Available

Weight

Average: 332.37
Monoisotopic: 332.083078177

Chemical Formula

C₁₆H₁₆N₂O₄S

InChI Key

FPODSLPQWIIKKI-UHFFFAOYSA-N

InChI

InChI=1S/C16H16N2O4S/c1-9(7-19)8-22-13-4-3-11(5-12(13)6-17)15-18-10(2)14(23-15)16(20)21/h3-5,9,19H,7-8H2,1-2H3,(H,20,21)

IUPAC Name

2-[3-cyano-4-(3-hydroxy-2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

SMILES

CC(CO)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-80c71fad9d23b526154c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-c326b5cc853646e655ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-067i-4093000000-7411c88787b34d9f1a4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-35482dccffc5a18e3b3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-1090000000-7bc87134c3b84515e3ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1490000000-cee47217df31511a1060

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.22762	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.60384	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.22531	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties