CID 11789557

Methyl 5-chloro-4-oxopentanoate

Structural Information

Molecular Formula
C6H9ClO3
SMILES
COC(=O)CCC(=O)CCl
InChI
InChI=1S/C6H9ClO3/c1-10-6(9)3-2-5(8)4-7/h2-4H2,1H3
InChIKey
LLGRXDHFGMSZNB-UHFFFAOYSA-N
Compound name
methyl 5-chloro-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

164.02402 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031296 129.8
[M+Na]+ 187.013238 138.1
[M-H]- 163.016744 130.4
[M+NH4]+ 182.057843 151.4
[M+K]+ 202.987178 136.8
[M+H-H2O]+ 147.021280 126.5
[M+HCOO]- 209.022221 148.4
[M+CH3COO]- 223.037871 176.2
[M+Na-2H]- 184.998686 134.3
[M]+ 164.02347142 134.6
[M]- 164.02456858 134.6
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