CID 22476548

5-(hydroxymethyl)-2-pyrazinecarboxylic acid

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

C1=C(N=CC(=N1)C(=O)O)CO

InChI

InChI=1S/C6H6N2O3/c9-3-4-1-8-5(2-7-4)6(10)11/h1-2,9H,3H2,(H,10,11)

InChIKey

PIQFJVDMXZEMFM-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)pyrazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 154.03784 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	155.04512	128.5
[M+Na]+	177.02706	137.2
[M-H]-	153.03056	127.3
[M+NH4]+	172.07166	145.5
[M+K]+	193.00100	135.4
[M+H-H2O]+	137.03510	122.0
[M+HCOO]-	199.03604	148.3
[M+CH3COO]-	213.05169	169.7
[M+Na-2H]-	175.01251	135.5
[M]+	154.03729	128.0
[M]-	154.03839	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe