CID 53425137

91157-97-0

Structural Information

Molecular Formula

SMILES

CC(=O)C(=CCl)Cl

InChI

InChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3

InChIKey

OSHAOHOGGBLDCB-UHFFFAOYSA-N

Compound name

3,4-dichlorobut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 137.96391 Da
Monoisotopic Mass: 1.7
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]+	138.97119	120.5
[M+Na]+	160.95313	129.9
[M-H]-	136.95663	120.7
[M+NH4]+	155.99773	143.4
[M+K]+	176.92707	126.4
[M+H-H2O]+	120.96117	118.7
[M+HCOO]-	182.96211	134.1
[M+CH3COO]-	196.97776	171.3
[M+Na-2H]-	158.93858	125.2
[M]+	137.96336	122.3
[M]-	137.96446	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe