Metabolite triazole propionic acid

Name

triazole propionic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 141.13
Monoisotopic: 141.053826477

Chemical Formula

C₅H₇N₃O₂

InChI Key

KIJGYTNIFKJHJQ-UHFFFAOYSA-N

InChI

InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)

IUPAC Name

3-(1H-1,2,4-triazol-1-yl)propanoic acid

SMILES

OC(=O)CCN1C=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-4900000000-70fe6249639caf99f83c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-6900000000-4a2ae0406a8a5a1dedb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-9100000000-5445b235f5fc3dbc5faa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-9000000000-7f2c8dc370223abe8674
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-8298bb185c138237b08a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-588a2debd2f92be18942

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	126.9822832	predicted	DarkChem Lite v0.1.0
[M-H]-	121.329575	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.1986832	predicted	DarkChem Lite v0.1.0
[M+H]+	124.61576	predicted	DeepCCS 1.0 (2019)
[M+Na]+	126.9858832	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.33095	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties