CID 602482

Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C12H11ClO4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKey
BDFNRYGGOPNIAG-UHFFFAOYSA-N
Compound name
ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

81
Patents

254.03459 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04187 150.6
[M+Na]+ 277.02381 158.6
[M-H]- 253.02731 154.4
[M+NH4]+ 272.06841 168.4
[M+K]+ 292.99775 155.7
[M+H-H2O]+ 237.03185 145.6
[M+HCOO]- 299.03279 168.4
[M+CH3COO]- 313.04844 192.7
[M+Na-2H]- 275.00926 152.8
[M]+ 254.03404 156.0
[M]- 254.03514 156.0
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.