CID 643404

1-butyrylimidazole

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CCCC(=O)N1C=CN=C1

InChI

InChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3

InChIKey

FRBJFEASMICLGH-UHFFFAOYSA-N

Compound name

1-imidazol-1-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 138.07932 Da
Monoisotopic Mass: 0.5
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]+	139.08660	128.2
[M+Na]+	161.06854	136.5
[M-H]-	137.07204	129.1
[M+NH4]+	156.11314	149.0
[M+K]+	177.04248	135.7
[M+H-H2O]+	121.07658	121.2
[M+HCOO]-	183.07752	151.0
[M+CH3COO]-	197.09317	172.1
[M+Na-2H]-	159.05399	133.8
[M]+	138.07877	129.1
[M]-	138.07987	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe