CID 566239

2-ethylhexyl cyclopentanecarboxylate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCC(CC)COC(=O)C1CCCC1
InChI
InChI=1S/C14H26O2/c1-3-5-8-12(4-2)11-16-14(15)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3
InChIKey
PISFVCYDRLJBQS-UHFFFAOYSA-N
Compound name
2-ethylhexyl cyclopentanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

226.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 160.5
[M+Na]+ 249.182498 163.4
[M-H]- 225.186004 162.5
[M+NH4]+ 244.227103 180.1
[M+K]+ 265.156438 162.2
[M+H-H2O]+ 209.190540 154.3
[M+HCOO]- 271.191481 179.8
[M+CH3COO]- 285.207131 191.4
[M+Na-2H]- 247.167946 159.1
[M]+ 226.19273142 160.8
[M]- 226.19382858 160.8
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