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
1
Annotation Hits

1
References

74
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 151.8
[M+Na]+ 277.02381 163.6
[M+NH4]+ 272.06841 158.3
[M+K]+ 292.99775 158.5
[M-H]- 253.02731 151.8
[M+Na-2H]- 275.00926 156.6
[M]+ 254.03404 153.5
[M]- 254.03514 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe