CID 3006758

Ethyl 3-chloro-2,4-dioxohexanoate

Structural Information

Molecular Formula
C8H11ClO4
SMILES
CCC(=O)C(C(=O)C(=O)OCC)Cl
InChI
InChI=1S/C8H11ClO4/c1-3-5(10)6(9)7(11)8(12)13-4-2/h6H,3-4H2,1-2H3
InChIKey
XBGKOEFQVHUGBU-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-2,4-dioxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

206.03459 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04187 139.3
[M+Na]+ 229.02381 146.6
[M-H]- 205.02731 139.7
[M+NH4]+ 224.06841 159.0
[M+K]+ 244.99775 145.6
[M+H-H2O]+ 189.03185 135.7
[M+HCOO]- 251.03279 155.8
[M+CH3COO]- 265.04844 185.1
[M+Na-2H]- 227.00926 140.4
[M]+ 206.03404 144.5
[M]- 206.03514 144.5
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