CID 11182967

Ethyl 5-chloro-4-oxopentanoate

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CCOC(=O)CCC(=O)CCl
InChI
InChI=1S/C7H11ClO3/c1-2-11-7(10)4-3-6(9)5-8/h2-5H2,1H3
InChIKey
DPWSGDKZQIYIQC-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

178.03967 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.046946 134.6
[M+Na]+ 201.028888 142.4
[M-H]- 177.032394 134.9
[M+NH4]+ 196.073493 155.6
[M+K]+ 217.002828 140.9
[M+H-H2O]+ 161.036930 131.0
[M+HCOO]- 223.037871 152.9
[M+CH3COO]- 237.053521 179.2
[M+Na-2H]- 199.014336 138.5
[M]+ 178.03912142 139.8
[M]- 178.04021858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe