Metabolite 5-hydroxythiabendazole

Name

5-hydroxythiabendazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 217.25
Monoisotopic: 217.030983031

Chemical Formula

C₁₀H₇N₃OS

InChI Key

VNENJHUOPQAPAT-UHFFFAOYSA-N

InChI

InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)

IUPAC Name

2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-6-ol

SMILES

[H]N1C(=NC2=C([H])C([H])=C(O)C([H])=C12)C1=C([H])SC([H])=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0950000000-fda969f57b5530896b4b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-b92c11108406762e3c42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-ef9a3495c041dfc19a10
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-198168c8d2202274b0a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1900000000-bcc1c597da19a4c30f6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052u-0900000000-e3a6a440bd1c9beb2392

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.8077418	predicted	DarkChem Lite v0.1.0
[M-H]-	143.9642	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.3433418	predicted	DarkChem Lite v0.1.0
[M+H]+	146.35976	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.8811418	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.36906	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties