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

0
Patents

214.12051 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12779 149.9
[M+Na]+ 237.10973 157.4
[M+NH4]+ 232.15433 154.9
[M+K]+ 253.08367 154.4
[M-H]- 213.11323 146.6
[M+Na-2H]- 235.09518 150.1
[M]+ 214.11996 149.5
[M]- 214.12106 149.5
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

No patent data available for this compound.