CID 50987810

Methyl 5-oxo-4-propanoylheptanoate

Structural Information

Molecular Formula
C11H18O4
SMILES
CCC(=O)C(CCC(=O)OC)C(=O)CC
InChI
InChI=1S/C11H18O4/c1-4-9(12)8(10(13)5-2)6-7-11(14)15-3/h8H,4-7H2,1-3H3
InChIKey
XMOXOHILIYTVHS-UHFFFAOYSA-N
Compound name
methyl 5-oxo-4-propanoylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

214.12051 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.127786 149.3
[M+Na]+ 237.109728 154.6
[M-H]- 213.113234 149.2
[M+NH4]+ 232.154333 167.8
[M+K]+ 253.083668 155.0
[M+H-H2O]+ 197.117770 144.1
[M+HCOO]- 259.118711 169.2
[M+CH3COO]- 273.134361 190.2
[M+Na-2H]- 235.095176 149.0
[M]+ 214.11996142 153.7
[M]- 214.12105858 153.7
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