Metabolite 4-hydroxymethylpyrazole

Name

4-hydroxymethylpyrazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5Z3Y85WYBN

CAS number

Not Available

Weight

Average: 98.1032
Monoisotopic: 98.048012824

Chemical Formula

C₄H₆N₂O

InChI Key

JRMKJOOJKCAEJK-UHFFFAOYSA-N

InChI

InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)

IUPAC Name

(1H-pyrazol-4-yl)methanol

SMILES

OCC1=CNN=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00l2-9000000000-c3b988b9cdf227e3f665
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-bd5c27de34422d9a7a09
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-9000000000-f858d757bffbce37c465
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-9000000000-9397dbc4688fe5805bd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-1dcc7b019debf2d287ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-9000000000-70b3b0ad7fdde230e0ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxu-9000000000-460fe9a731229d709d20

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	111.7168385	predicted	DarkChem Lite v0.1.0
[M-H]-	111.7063385	predicted	DarkChem Lite v0.1.0
[M-H]-	119.203575	predicted	DeepCCS 1.0 (2019)
[M+H]+	112.5231385	predicted	DarkChem Lite v0.1.0
[M+H]+	112.7702385	predicted	DarkChem Lite v0.1.0
[M+H]+	121.39516	predicted	DeepCCS 1.0 (2019)
[M+Na]+	112.1644385	predicted	DarkChem Lite v0.1.0
[M+Na]+	112.1742385	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.58147	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties