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

0
Patents

226.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.164166 156.1
[M+Na]+ 249.146108 160.6
[M-H]- 225.149614 158.7
[M+NH4]+ 244.190713 175.9
[M+K]+ 265.120048 159.6
[M+H-H2O]+ 209.154150 150.4
[M+HCOO]- 271.155091 176.1
[M+CH3COO]- 285.170741 190.7
[M+Na-2H]- 247.131556 154.8
[M]+ 226.15634142 157.2
[M]- 226.15743858 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.