CID 15128991

1-(1-methyl-1h-imidazol-5-yl)propan-1-one

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CCC(=O)C1=CN=CN1C

InChI

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

InChIKey

QZUSGFQVNBUUPC-UHFFFAOYSA-N

Compound name

1-(3-methylimidazol-4-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	127.3
[M+Na]+	161.06854	136.5
[M-H]-	137.07204	128.6
[M+NH4]+	156.11314	148.4
[M+K]+	177.04248	135.6
[M+H-H2O]+	121.07658	120.7
[M+HCOO]-	183.07752	150.1
[M+CH3COO]-	197.09317	173.9
[M+Na-2H]-	159.05399	132.3
[M]+	138.07877	128.7
[M]-	138.07987	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe