CID 87963

Ethyl 1h-imidazole-1-carboxylate

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CCOC(=O)N1C=CN=C1

InChI

InChI=1S/C6H8N2O2/c1-2-10-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3

InChIKey

YICRPEGTQDSFEX-UHFFFAOYSA-N

Compound name

ethyl imidazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 383
Patents: 140.05858 Da
Monoisotopic Mass: 0.4
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]+	141.065856	126.7
[M+Na]+	163.047798	135.4
[M-H]-	139.051304	127.8
[M+NH4]+	158.092403	147.4
[M+K]+	179.021738	135.3
[M+H-H2O]+	123.055840	119.8
[M+HCOO]-	185.056781	150.0
[M+CH3COO]-	199.072431	170.4
[M+Na-2H]-	161.033246	132.8
[M]+	140.05803142	128.6
[M]-	140.05912858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe