CID 545333

1-(trimethylacetyl)imidazole

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)(C)C(=O)N1C=CN=C1

InChI

InChI=1S/C8H12N2O/c1-8(2,3)7(11)10-5-4-9-6-10/h4-6H,1-3H3

InChIKey

BJUOCCZDOGJHPV-UHFFFAOYSA-N

Compound name

1-imidazol-1-yl-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 152.09496 Da
Monoisotopic Mass: 1.1
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]+	153.10224	133.2
[M+Na]+	175.08418	141.6
[M-H]-	151.08768	134.5
[M+NH4]+	170.12878	153.7
[M+K]+	191.05812	141.0
[M+H-H2O]+	135.09222	126.9
[M+HCOO]-	197.09316	154.1
[M+CH3COO]-	211.10881	174.7
[M+Na-2H]-	173.06963	139.0
[M]+	152.09441	134.0
[M]-	152.09551	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe