CID 84650821

1780892-49-0

Structural Information

Molecular Formula

C₆H₇ClN₂O

SMILES

CC(=O)C1=NC=C(N1C)Cl

InChI

InChI=1S/C6H7ClN2O/c1-4(10)6-8-3-5(7)9(6)2/h3H,1-2H3

InChIKey

ZEKGZIARIDUTIH-UHFFFAOYSA-N

Compound name

1-(5-chloro-1-methylimidazol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 158.02469 Da
Monoisotopic Mass: 1.0
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]+	159.03197	128.3
[M+Na]+	181.01391	139.5
[M-H]-	157.01741	129.9
[M+NH4]+	176.05851	149.6
[M+K]+	196.98785	136.8
[M+H-H2O]+	141.02195	122.5
[M+HCOO]-	203.02289	146.7
[M+CH3COO]-	217.03854	175.9
[M+Na-2H]-	178.99936	132.6
[M]+	158.02414	131.3
[M]-	158.02524	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe