CID 12386965

Methyl 3-chloro-2,4-dioxopentanoate

Structural Information

Molecular Formula
C6H7ClO4
SMILES
CC(=O)C(C(=O)C(=O)OC)Cl
InChI
InChI=1S/C6H7ClO4/c1-3(8)4(7)5(9)6(10)11-2/h4H,1-2H3
InChIKey
BPWBJRVOOUFCRG-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2,4-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.00328 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01056 129.6
[M+Na]+ 200.99250 137.8
[M-H]- 176.99600 130.5
[M+NH4]+ 196.03710 150.5
[M+K]+ 216.96644 137.3
[M+H-H2O]+ 161.00054 126.5
[M+HCOO]- 223.00148 146.9
[M+CH3COO]- 237.01713 179.1
[M+Na-2H]- 198.97795 131.9
[M]+ 178.00273 134.1
[M]- 178.00383 134.1
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

No patent data available for this compound.