Metabolite 4-carboxypyrazole

Name

4-carboxypyrazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4XJZ84GV8E

CAS number

Not Available

Weight

Average: 112.0868
Monoisotopic: 112.027277382

Chemical Formula

C₄H₄N₂O₂

InChI Key

IMBBXSASDSZJSX-UHFFFAOYSA-N

InChI

InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)

IUPAC Name

1H-pyrazole-4-carboxylic acid

SMILES

OC(=O)C1=CNN=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03di-9500000000-94429e6e60c668ee9708
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-99d7cdef122818442a45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-2352dea77bd1a5a7387a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-106485a9086fd682e2fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9100000000-068c5617c19512f4b242
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9100000000-95bd8b4e4e3dac58f755
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-9000000000-512faa0f03bc6a82fde3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	115.6970971	predicted	DarkChem Lite v0.1.0
[M-H]-	115.6566971	predicted	DarkChem Lite v0.1.0
[M-H]-	117.96706	predicted	DeepCCS 1.0 (2019)
[M+H]+	116.3342971	predicted	DarkChem Lite v0.1.0
[M+H]+	116.3012971	predicted	DarkChem Lite v0.1.0
[M+H]+	120.409966	predicted	DeepCCS 1.0 (2019)
[M+Na]+	115.6732971	predicted	DarkChem Lite v0.1.0
[M+Na]+	115.8933971	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.03639	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties