Metabolite 3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanal

Name

3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanal

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 289.335
Monoisotopic: 289.142641484

Chemical Formula

C₁₅H₁₉N₃O₃

InChI Key

DTNMGOVUYBUCIW-UHFFFAOYSA-N

InChI

InChI=1S/C15H19N3O3/c1-2-14-16-18(9-6-11-19)15(20)17(14)10-12-21-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3

IUPAC Name

3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanal

SMILES

[H]C(=O)C([H])([H])C([H])([H])N1N=C(N(C1=O)C([H])([H])C([H])([H])OC1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0290000000-537fdff9aeb7e6fe7cb1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mx-1900000000-a29e5fee49fff306a37b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-7920000000-5d8527d664f9aa822d71
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2900000000-cdfab1cf5dcaff566ac1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9510000000-5b00f97dc043862e08d9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-6910000000-b80af4e8ed14bafaa1ad

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.17073	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.14867	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.70723	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties