CID 15573491

Ethyl 5-oxocyclopent-1-ene-1-heptanoate

Structural Information

Molecular Formula
C14H22O3
SMILES
CCOC(=O)CCCCCCC1=CCCC1=O
InChI
InChI=1S/C14H22O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h9H,2-8,10-11H2,1H3
InChIKey
OXWBFQQAUHFTHT-UHFFFAOYSA-N
Compound name
ethyl 7-(5-oxocyclopenten-1-yl)heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

238.15689 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.164166 158.6
[M+Na]+ 261.146108 163.9
[M-H]- 237.149614 161.2
[M+NH4]+ 256.190713 178.0
[M+K]+ 277.120048 161.9
[M+H-H2O]+ 221.154150 152.5
[M+HCOO]- 283.155091 180.8
[M+CH3COO]- 297.170741 192.4
[M+Na-2H]- 259.131556 158.9
[M]+ 238.15634142 162.2
[M]- 238.15743858 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe