CID 3059909

4-pyridinecarboxylic acid, 5-(aminocarbonyl)-1h-imidazol-4-yl ester

Structural Information

Molecular Formula

C₁₀H₈N₄O₃

SMILES

C1=CN=CC=C1C(=O)OC2=C(NC=N2)C(=O)N

InChI

InChI=1S/C10H8N4O3/c11-8(15)7-9(14-5-13-7)17-10(16)6-1-3-12-4-2-6/h1-5H,(H2,11,15)(H,13,14)

InChIKey

XUMALMZIRYVIOM-UHFFFAOYSA-N

Compound name

(5-carbamoyl-1H-imidazol-4-yl) pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.05965 Da
Monoisotopic Mass: -0.1
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]+	233.066926	148.0
[M+Na]+	255.048868	155.6
[M-H]-	231.052374	149.6
[M+NH4]+	250.093473	161.7
[M+K]+	271.022808	152.6
[M+H-H2O]+	215.056910	139.0
[M+HCOO]-	277.057851	168.5
[M+CH3COO]-	291.073501	186.8
[M+Na-2H]-	253.034316	151.7
[M]+	232.05910142	146.3
[M]-	232.06019858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe