CID 108605

2-chloroethyl 3-oxobutanoate

Structural Information

Molecular Formula
C6H9ClO3
SMILES
CC(=O)CC(=O)OCCCl
InChI
InChI=1S/C6H9ClO3/c1-5(8)4-6(9)10-3-2-7/h2-4H2,1H3
InChIKey
JAEUQHNZRROYID-UHFFFAOYSA-N
Compound name
2-chloroethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

256
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

literature stripe

Patent stripe

patents stripe