CID 11858

Ethyl 2-chloroacetoacetate

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

14
References

3490
Patents

164.02402 Da
Monoisotopic Mass

1.1
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

literature stripe

Patent stripe

patents stripe