CID 131517267

Ethyl 2-amino-4-chloro-1h-imidazole-5-carboxylate

Structural Information

Molecular Formula

C₆H₈ClN₃O₂

SMILES

CCOC(=O)C1=C(NC(=N1)N)Cl

InChI

InChI=1S/C6H8ClN3O2/c1-2-12-5(11)3-4(7)10-6(8)9-3/h2H2,1H3,(H3,8,9,10)

InChIKey

HLQWHUMJTWBQEH-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-chloro-1H-imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.0305 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]+	190.037776	137.1
[M+Na]+	212.019718	146.9
[M-H]-	188.023224	136.9
[M+NH4]+	207.064323	155.8
[M+K]+	227.993658	143.4
[M+H-H2O]+	172.027760	131.1
[M+HCOO]-	234.028701	154.7
[M+CH3COO]-	248.044351	178.9
[M+Na-2H]-	210.005166	140.2
[M]+	189.02995142	137.9
[M]-	189.03104858	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe