CID 3006756

Isopropyl 3-chloro-2,4-dioxo-pentanoate

Structural Information

Molecular Formula
C8H11ClO4
SMILES
CC(C)OC(=O)C(=O)C(C(=O)C)Cl
InChI
InChI=1S/C8H11ClO4/c1-4(2)13-8(12)7(11)6(9)5(3)10/h4,6H,1-3H3
InChIKey
PAPPSWUOZRNDRG-UHFFFAOYSA-N
Compound name
propan-2-yl 3-chloro-2,4-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

206.03459 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04187 138.4
[M+Na]+ 229.02381 145.5
[M-H]- 205.02731 139.0
[M+NH4]+ 224.06841 158.1
[M+K]+ 244.99775 145.0
[M+H-H2O]+ 189.03185 135.1
[M+HCOO]- 251.03279 154.0
[M+CH3COO]- 265.04844 186.0
[M+Na-2H]- 227.00926 138.4
[M]+ 206.03404 143.0
[M]- 206.03514 143.0
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

No patent data available for this compound.