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

245
Patents

164.02402 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03130 129.4
[M+Na]+ 187.01324 137.5
[M-H]- 163.01674 130.1
[M+NH4]+ 182.05784 151.0
[M+K]+ 202.98718 136.7
[M+H-H2O]+ 147.02128 126.2
[M+HCOO]- 209.02222 147.1
[M+CH3COO]- 223.03787 177.1
[M+Na-2H]- 184.99869 132.7
[M]+ 164.02347 133.6
[M]- 164.02457 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