CID 3017501

Ethyl 5-methyl-2,4-dioxohexanoate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)C(=O)CC(=O)C(C)C
InChI
InChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3
InChIKey
HBJPUWYQVWIKSD-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2,4-dioxohexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

186.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.8
[M+Na]+ 209.078418 145.9
[M-H]- 185.081924 140.0
[M+NH4]+ 204.123023 159.4
[M+K]+ 225.052358 146.9
[M+H-H2O]+ 169.086460 135.0
[M+HCOO]- 231.087401 160.3
[M+CH3COO]- 245.103051 184.3
[M+Na-2H]- 207.063866 140.6
[M]+ 186.08865142 143.4
[M]- 186.08974858 143.4
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