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

81
Patents

254.03459 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.041866 150.6
[M+Na]+ 277.023808 158.6
[M-H]- 253.027314 154.4
[M+NH4]+ 272.068413 168.4
[M+K]+ 292.997748 155.7
[M+H-H2O]+ 237.031850 145.6
[M+HCOO]- 299.032791 168.4
[M+CH3COO]- 313.048441 192.7
[M+Na-2H]- 275.009256 152.8
[M]+ 254.03404142 156.0
[M]- 254.03513858 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

literature stripe

Patent stripe

patents stripe