CID 170615

42186-33-4

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCCC1C(CCC1=O)CC(=O)OC

InChI

InChI=1S/C11H18O3/c1-3-4-9-8(5-6-10(9)12)7-11(13)14-2/h8-9H,3-7H2,1-2H3

InChIKey

XIWMHTMGRGPLQO-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxo-2-propylcyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.1256 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.13288	146.4
[M+Na]+	221.11482	155.1
[M+NH4]+	216.15942	153.4
[M+K]+	237.08876	151.8
[M-H]-	197.11832	146.2
[M+Na-2H]-	219.10027	148.4
[M]+	198.12505	147.2
[M]-	198.12615	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe