CID 96879

Methyl 1-benzyl-1h-imidazole-5-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

COC(=O)C1=CN=CN1CC2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3

InChIKey

DOTNQIPIURWNFJ-UHFFFAOYSA-N

Compound name

methyl 3-benzylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 19
Patents: 216.08987 Da
Monoisotopic Mass: 1.8
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]+	217.09715	147.7
[M+Na]+	239.07909	160.7
[M+NH4]+	234.12369	155.2
[M+K]+	255.05303	156.2
[M-H]-	215.08259	149.8
[M+Na-2H]-	237.06454	155.5
[M]+	216.08932	150.0
[M]-	216.09042	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe