Metabolite 67M-4

Name

67M-4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

NRN27Y63ZG

CAS number

Not Available

Weight

Average: 346.36
Monoisotopic: 346.062342733

Chemical Formula

C₁₆H₁₄N₂O₅S

InChI Key

LCBACLAPKJRMIF-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O5S/c1-8(15(19)20)7-23-12-4-3-10(5-11(12)6-17)14-18-9(2)13(24-14)16(21)22/h3-5,8H,7H2,1-2H3,(H,19,20)(H,21,22)

IUPAC Name

2-[4-(2-carboxy-2-methylethoxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0j4m-9048000000-56eb985772cb82bd65fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-5180ba4737680b4882d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-7092000000-98c623a7a84d0d72ec15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-a176a57e31100af16937
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-2490000000-9865adf05c36d0ffb0d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-4090000000-e5cbf6b74c0dca6ff2eb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.49397	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.9438	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.74689	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties