CID 76396

Iodoacetone

Structural Information

Molecular Formula

SMILES

CC(=O)CI

InChI

InChI=1S/C3H5IO/c1-3(5)2-4/h2H2,1H3

InChIKey

WEFSXBPMNKAUDL-UHFFFAOYSA-N

Compound name

1-iodopropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 458
Patents: 183.9385 Da
Monoisotopic Mass: 0.6
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]+	184.945776	120.7
[M+Na]+	206.927718	121.9
[M-H]-	182.931224	114.8
[M+NH4]+	201.972323	139.8
[M+K]+	222.901658	128.3
[M+H-H2O]+	166.935760	113.3
[M+HCOO]-	228.936701	139.6
[M+CH3COO]-	242.952351	172.5
[M+Na-2H]-	204.913166	115.4
[M]+	183.93795142	118.6
[M]-	183.93904858	118.6

Literature stripe

literature stripe

Patent stripe

patents stripe