CID 53604

N-(4-acetamidophenacyl)imidazole hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

CC(=O)NC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C13H13N3O2/c1-10(17)15-12-4-2-11(3-5-12)13(18)8-16-7-6-14-9-16/h2-7,9H,8H2,1H3,(H,15,17)

InChIKey

JLEREJKILFDBFF-UHFFFAOYSA-N

Compound name

N-[4-(2-imidazol-1-ylacetyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 243.10077 Da
Monoisotopic Mass: 0.7
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]+	244.10805	154.2
[M+Na]+	266.08999	161.1
[M-H]-	242.09349	158.5
[M+NH4]+	261.13459	170.0
[M+K]+	282.06393	158.2
[M+H-H2O]+	226.09803	145.4
[M+HCOO]-	288.09897	177.0
[M+CH3COO]-	302.11462	193.7
[M+Na-2H]-	264.07544	157.7
[M]+	243.10022	154.5
[M]-	243.10132	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe