Metabolite UK-215,364

Name

UK-215,364

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KX22UA4JX9

CAS number

Not Available

Weight

Average: 225.1948
Monoisotopic: 225.071368335

Chemical Formula

C₁₀H₉F₂N₃O

InChI Key

NQNSXRYFTHGTTO-UHFFFAOYSA-N

InChI

InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2

IUPAC Name

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol

SMILES

OC(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001l-9610000000-58c8c4e2b2e76be9945e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-0fc5625bd4fc4caef641
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zmi-1090000000-3fb26bcdf03cc4bd5424
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05bf-3890000000-aef9c1cb39d6bca7873f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9710000000-61c20d007c7840b26aca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9400000000-274f0f0890e3f3d03e2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-4900000000-4754748d8f9e35771cf3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.48024	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.84822	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.93144	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties