CID 4050357

Methyl 5,5-dichloro-3-oxo-4-pentenoate

Structural Information

Molecular Formula

C₆H₆Cl₂O₃

SMILES

COC(=O)CC(=O)C=C(Cl)Cl

InChI

InChI=1S/C6H6Cl2O3/c1-11-6(10)3-4(9)2-5(7)8/h2H,3H2,1H3

InChIKey

GPCRARQCGUBRIQ-UHFFFAOYSA-N

Compound name

methyl 5,5-dichloro-3-oxopent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 195.9694 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]+	196.97668	132.9
[M+Na]+	218.95862	141.7
[M-H]-	194.96212	133.1
[M+NH4]+	214.00322	153.5
[M+K]+	234.93256	138.5
[M+H-H2O]+	178.96666	130.7
[M+HCOO]-	240.96760	145.8
[M+CH3COO]-	254.98325	180.3
[M+Na-2H]-	216.94407	135.6
[M]+	195.96885	137.2
[M]-	195.96995	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe