CID 3006755

Ethyl 3-chloro-2,4-dioxopentanoate

Structural Information

Molecular Formula
C7H9ClO4
SMILES
CCOC(=O)C(=O)C(C(=O)C)Cl
InChI
InChI=1S/C7H9ClO4/c1-3-12-7(11)6(10)5(8)4(2)9/h5H,3H2,1-2H3
InChIKey
KJXBRTITCZOHRP-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-2,4-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

192.01894 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02622 134.5
[M+Na]+ 215.00816 142.2
[M-H]- 191.01166 135.1
[M+NH4]+ 210.05276 154.7
[M+K]+ 230.98210 141.4
[M+H-H2O]+ 175.01620 131.1
[M+HCOO]- 237.01714 151.4
[M+CH3COO]- 251.03279 182.1
[M+Na-2H]- 212.99361 136.2
[M]+ 192.01839 139.3
[M]- 192.01949 139.3
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