CID 11845203

Ethyl 3-(1h-imidazol-1-yl)propanoate

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCOC(=O)CCN1C=CN=C1

InChI

InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3

InChIKey

KKKUPBGJXHDOFE-UHFFFAOYSA-N

Compound name

ethyl 3-imidazol-1-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 38
Patents: 168.08987 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]+	169.09715	135.7
[M+Na]+	191.07909	143.5
[M-H]-	167.08259	136.5
[M+NH4]+	186.12369	155.2
[M+K]+	207.05303	142.9
[M+H-H2O]+	151.08713	128.4
[M+HCOO]-	213.08807	158.4
[M+CH3COO]-	227.10372	177.1
[M+Na-2H]-	189.06454	140.8
[M]+	168.08932	138.4
[M]-	168.09042	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe