CID 43186892

Ethyl 4-(2,5-dichlorophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C12H10Cl2O4
SMILES
CCOC(=O)C(=O)CC(=O)C1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C12H10Cl2O4/c1-2-18-12(17)11(16)6-10(15)8-5-7(13)3-4-9(8)14/h3-5H,2,6H2,1H3
InChIKey
WOGGELNYWFIWOJ-UHFFFAOYSA-N
Compound name
ethyl 4-(2,5-dichlorophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.9956 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00288 154.0
[M+Na]+ 310.98482 163.3
[M-H]- 286.98832 157.6
[M+NH4]+ 306.02942 171.3
[M+K]+ 326.95876 159.1
[M+H-H2O]+ 270.99286 150.2
[M+HCOO]- 332.99380 166.9
[M+CH3COO]- 347.00945 198.4
[M+Na-2H]- 308.97027 155.1
[M]+ 287.99505 161.0
[M]- 287.99615 161.0
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

No patent data available for this compound.