CID 3006757

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

Structural Information

Molecular Formula
C9H13ClO4
SMILES
CCCCOC(=O)C(=O)C(C(=O)C)Cl
InChI
InChI=1S/C9H13ClO4/c1-3-4-5-14-9(13)8(12)7(10)6(2)11/h7H,3-5H2,1-2H3
InChIKey
AVSYOWGEVAAIBB-UHFFFAOYSA-N
Compound name
butyl 3-chloro-2,4-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.05023 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05751 144.1
[M+Na]+ 243.03945 151.0
[M-H]- 219.04295 144.3
[M+NH4]+ 238.08405 163.2
[M+K]+ 259.01339 149.7
[M+H-H2O]+ 203.04749 140.3
[M+HCOO]- 265.04843 160.3
[M+CH3COO]- 279.06408 188.0
[M+Na-2H]- 241.02490 144.7
[M]+ 220.04968 149.6
[M]- 220.05078 149.6
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

No patent data available for this compound.