CID 12923424

Ethyl 2-chloro-3-oxopentanoate

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CCC(=O)C(C(=O)OCC)Cl
InChI
InChI=1S/C7H11ClO3/c1-3-5(9)6(8)7(10)11-4-2/h6H,3-4H2,1-2H3
InChIKey
GEMFOQNVIPGLNR-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

186
Patents

178.03967 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.046946 134.2
[M+Na]+ 201.028888 141.9
[M-H]- 177.032394 134.7
[M+NH4]+ 196.073493 155.3
[M+K]+ 217.002828 140.8
[M+H-H2O]+ 161.036930 130.8
[M+HCOO]- 223.037871 151.6
[M+CH3COO]- 237.053521 180.1
[M+Na-2H]- 199.014336 136.9
[M]+ 178.03912142 138.8
[M]- 178.04021858 138.8
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