CID 6571

Chloroacetone

Structural Information

Molecular Formula

SMILES

CC(=O)CCl

InChI

InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

InChIKey

BULLHNJGPPOUOX-UHFFFAOYSA-N

Compound name

1-chloropropan-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 62
References: 22149
Patents: 92.00289 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]+	93.010166	111.6
[M+Na]+	114.992108	120.9
[M-H]-	90.995614	112.4
[M+NH4]+	110.036713	136.1
[M+K]+	130.966048	119.7
[M+H-H2O]+	75.000150	109.0
[M+HCOO]-	137.001091	131.3
[M+CH3COO]-	151.016741	164.0
[M+Na-2H]-	112.977556	118.8
[M]+	92.00234142	113.6
[M]-	92.00343858	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe