CID 3017239

Ethyl 3-methyl-2,4-dioxohexanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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

No literature data available for this compound.

Patent stripe

patents stripe