CID 3016262

4-chloro-3-oxobutyryl chloride

Structural Information

Molecular Formula

C₄H₄Cl₂O₂

SMILES

C(C(=O)CCl)C(=O)Cl

InChI

InChI=1S/C4H4Cl2O2/c5-2-3(7)1-4(6)8/h1-2H2

InChIKey

WSHVQVCBPLNREW-UHFFFAOYSA-N

Compound name

4-chloro-3-oxobutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 249
Patents: 153.95883 Da
Monoisotopic Mass: 1.2
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]+	154.96611	122.8
[M+Na]+	176.94805	132.1
[M-H]-	152.95155	123.0
[M+NH4]+	171.99265	145.0
[M+K]+	192.92199	129.1
[M+H-H2O]+	136.95609	120.8
[M+HCOO]-	198.95703	136.7
[M+CH3COO]-	212.97268	173.8
[M+Na-2H]-	174.93350	127.6
[M]+	153.95828	126.2
[M]-	153.95938	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe