CID 3085815

Cyclopentanepropanoic acid, beta-butyl-2-oxo-, methyl ester

Structural Information

Molecular Formula
C13H22O3
SMILES
CCCC[C@@H](CC(=O)OC)[C@@H]1CCCC1=O
InChI
InChI=1S/C13H22O3/c1-3-4-6-10(9-13(15)16-2)11-7-5-8-12(11)14/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKey
JZAXFOYWGKXZDF-QWRGUYRKSA-N
Compound name
methyl (3S)-3-[(1S)-2-oxocyclopentyl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

226.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 156.1
[M+Na]+ 249.14611 160.6
[M-H]- 225.14961 158.7
[M+NH4]+ 244.19071 175.9
[M+K]+ 265.12005 159.6
[M+H-H2O]+ 209.15415 150.4
[M+HCOO]- 271.15509 176.1
[M+CH3COO]- 285.17074 190.7
[M+Na-2H]- 247.13156 154.8
[M]+ 226.15634 157.2
[M]- 226.15744 157.2
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.