Metabolite (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 113.076
Monoisotopic: 113.022526349

Chemical Formula

C₃H₃N₃O₂

InChI Key

YLAKZWGIZJMOJV-UHFFFAOYSA-N

InChI

InChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)

IUPAC Name

5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carbaldehyde

SMILES

[H]N1N=C(N([H])C1=O)C([H])=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-f832252597b6f3ab81de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-91bf8cab3bfc20897ab6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-096v-9100000000-44921be2a07fe2058003
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-b500aecccca0cf6be608
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-9000000000-22f97ab44c48a35ceff6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-62bfe9c7670515fced24

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	128.90338	predicted	DeepCCS 1.0 (2019)
[M+H]+	131.56856	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.40286	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties