Metabolite UK-51,060

Name

UK-51,060

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HXI8R9R915

CAS number

Not Available

Weight

Average: 223.1789
Monoisotopic: 223.055718271

Chemical Formula

C₁₀H₇F₂N₃O

InChI Key

XCHRPVARHBCFMJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

IUPAC Name

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

SMILES

FC1=CC(F)=C(C=C1)C(=O)CN1C=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9500000000-ae69a2120b15721201f8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-373e0e82fdae3a0af8f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0290000000-267f33ac5ba4ed4a320a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0970000000-e7cbb7b11c081a702b67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0900000000-1ac3c731143d42612fca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5c-9500000000-5577a933a1d8927e78c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-7900000000-b4fbcfc24a71735daa5c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.20787	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.60344	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.65253	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties