CID 2815691

68462-61-3

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CCOC(=O)C1=C(N(C=N1)CC2=CC=CC=C2)N

InChI

InChI=1S/C13H15N3O2/c1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3

InChIKey

CJCXZTWYOFENDL-UHFFFAOYSA-N

Compound name

ethyl 5-amino-1-benzylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 26
Patents: 245.11642 Da
Monoisotopic Mass: 2.4
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]+	246.12370	155.3
[M+Na]+	268.10564	163.2
[M-H]-	244.10914	159.4
[M+NH4]+	263.15024	171.3
[M+K]+	284.07958	160.0
[M+H-H2O]+	228.11368	146.6
[M+HCOO]-	290.11462	178.3
[M+CH3COO]-	304.13027	194.2
[M+Na-2H]-	266.09109	158.2
[M]+	245.11587	156.4
[M]-	245.11697	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe