CID 111371

68797-72-8

Structural Information

Molecular Formula
C14H22O3
SMILES
CCCCCC1=C(CC(C1=O)C(=O)OCC)C
InChI
InChI=1S/C14H22O3/c1-4-6-7-8-11-10(3)9-12(13(11)15)14(16)17-5-2/h12H,4-9H2,1-3H3
InChIKey
MBBJMOHAHVDOES-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-oxo-3-pentylcyclopent-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15689 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 157.5
[M+Na]+ 261.14611 166.9
[M+NH4]+ 256.19071 164.1
[M+K]+ 277.12005 162.9
[M-H]- 237.14961 157.5
[M+Na-2H]- 259.13156 159.5
[M]+ 238.15634 158.5
[M]- 238.15744 158.5
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.