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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe