CID 458122

Ethyl 3,6-dioxoheptanoate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)CC(=O)CCC(=O)C
InChI
InChI=1S/C9H14O4/c1-3-13-9(12)6-8(11)5-4-7(2)10/h3-6H2,1-2H3
InChIKey
LKBZEOPVZFKRID-UHFFFAOYSA-N
Compound name
ethyl 3,6-dioxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

186.0892 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 140.1
[M+Na]+ 209.078418 146.4
[M-H]- 185.081924 140.2
[M+NH4]+ 204.123023 159.8
[M+K]+ 225.052358 146.9
[M+H-H2O]+ 169.086460 135.1
[M+HCOO]- 231.087401 161.6
[M+CH3COO]- 245.103051 183.3
[M+Na-2H]- 207.063866 142.1
[M]+ 186.08865142 144.4
[M]- 186.08974858 144.4
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