Metabolite 67M-2

Name

67M-2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

L8Q1USE6C2

CAS number

Not Available

Weight

Average: 332.37
Monoisotopic: 332.083078177

Chemical Formula

C₁₆H₁₆N₂O₄S

InChI Key

FFDDWBJYRJGZQH-UHFFFAOYSA-N

InChI

InChI=1S/C16H16N2O4S/c1-9-13(15(19)20)23-14(18-9)10-4-5-12(11(6-10)7-17)22-8-16(2,3)21/h4-6,21H,8H2,1-3H3,(H,19,20)

IUPAC Name

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

SMILES

CC1=C(SC(=N1)C1=CC(C#N)=C(OCC(C)(C)O)C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-9006000000-4e9c67461dcb2232583a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-7f2ce032a3840400b2f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-9058000000-256a316947e43430440a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-9080000000-c4a59b1cee349f20a3a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9230000000-26538a876c693a7326fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ars-2490000000-9eb2da52d875af9faaa0

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.47752	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.83553	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.39189	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties