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 149.3
[M+Na]+ 237.10973 154.6
[M-H]- 213.11323 149.2
[M+NH4]+ 232.15433 167.8
[M+K]+ 253.08367 155.0
[M+H-H2O]+ 197.11777 144.1
[M+HCOO]- 259.11871 169.2
[M+CH3COO]- 273.13436 190.2
[M+Na-2H]- 235.09518 149.0
[M]+ 214.11996 153.7
[M]- 214.12106 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

No patent data available for this compound.