CID 107042

2-heptyl-2-carbomethoxycyclopentanone

Structural Information

Molecular Formula
C14H24O3
SMILES
CCCCCCCC1(CCCC1=O)C(=O)OC
InChI
InChI=1S/C14H24O3/c1-3-4-5-6-7-10-14(13(16)17-2)11-8-9-12(14)15/h3-11H2,1-2H3
InChIKey
NUKUEPMJQQXHDS-UHFFFAOYSA-N
Compound name
methyl 1-heptyl-2-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.17255 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.17983 159.9
[M+Na]+ 263.16177 167.8
[M+NH4]+ 258.20637 167.9
[M+K]+ 279.13571 161.8
[M-H]- 239.16527 159.5
[M+Na-2H]- 261.14722 163.0
[M]+ 240.17200 160.7
[M]- 240.17310 160.7
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.