Metabolite Pyrazinoic acid

Name

Pyrazinoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2WB23298SP

CAS number

Not Available

Weight

Average: 124.0975
Monoisotopic: 124.027277382

Chemical Formula

C₅H₄N₂O₂

InChI Key

NIPZZXUFJPQHNH-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)

IUPAC Name

pyrazine-2-carboxylic acid

SMILES

OC(=O)C1=CN=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - EI-B	GC-MS	splash10-0fc0-9100000000-0d1d9343efa8efa99226
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ul0-9300000000-5d851f8b3e99335027a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0900000000-0a1c7db2c6f493ed9364
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-5900000000-d5e18de70a1e8fe6458c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-b4a9116f41c46862b1ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-bcf402c2da64552532d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-9000000000-141b053e9bea05f8cf9c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-9000000000-993a9df8a43e475e7e40

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	120.2673086	predicted	DarkChem Lite v0.1.0
[M-H]-	120.2838086	predicted	DarkChem Lite v0.1.0
[M-H]-	117.749146	predicted	DeepCCS 1.0 (2019)
[M+H]+	120.9680086	predicted	DarkChem Lite v0.1.0
[M+H]+	120.5564086	predicted	DarkChem Lite v0.1.0
[M+H]+	121.118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	120.2319086	predicted	DarkChem Lite v0.1.0
[M+Na]+	120.4198086	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.7252	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties