CID 545096

Methyl 2-chloro-3-oxopentanoate

Structural Information

Molecular Formula
C6H9ClO3
SMILES
CCC(=O)C(C(=O)OC)Cl
InChI
InChI=1S/C6H9ClO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3
InChIKey
HQKDHMCNAMQTFI-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

164.02402 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031296 129.4
[M+Na]+ 187.013238 137.5
[M-H]- 163.016744 130.1
[M+NH4]+ 182.057843 151.0
[M+K]+ 202.987178 136.7
[M+H-H2O]+ 147.021280 126.2
[M+HCOO]- 209.022221 147.1
[M+CH3COO]- 223.037871 177.1
[M+Na-2H]- 184.998686 132.7
[M]+ 164.02347142 133.6
[M]- 164.02456858 133.6
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