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 156.3
[M+Na]+ 261.14611 163.5
[M-H]- 237.14961 159.8
[M+NH4]+ 256.19071 176.4
[M+K]+ 277.12005 161.6
[M+H-H2O]+ 221.15415 150.9
[M+HCOO]- 283.15509 178.5
[M+CH3COO]- 297.17074 194.8
[M+Na-2H]- 259.13156 155.5
[M]+ 238.15634 160.7
[M]- 238.15744 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.