CID 44149749

Ethyl beta-hexyl-2-oxocyclopentanepropionate

Structural Information

Molecular Formula
C16H28O3
SMILES
CCCCCCC(CC(=O)OCC)C1CCCC1=O
InChI
InChI=1S/C16H28O3/c1-3-5-6-7-9-13(12-16(18)19-4-2)14-10-8-11-15(14)17/h13-14H,3-12H2,1-2H3
InChIKey
BLVHIQKSWHUOCG-UHFFFAOYSA-N
Compound name
ethyl 3-(2-oxocyclopentyl)nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.211136 170.1
[M+Na]+ 291.193078 173.3
[M-H]- 267.196584 172.0
[M+NH4]+ 286.237683 188.1
[M+K]+ 307.167018 171.4
[M+H-H2O]+ 251.201120 163.8
[M+HCOO]- 313.202061 189.1
[M+CH3COO]- 327.217711 199.6
[M+Na-2H]- 289.178526 167.1
[M]+ 268.20331142 172.3
[M]- 268.20440858 172.3
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.