CID 170615

Cyclopentaneacetic acid, 3-oxo-2-propyl-, methyl ester

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: 7
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]+	199.132876	145.4
[M+Na]+	221.114818	151.9
[M-H]-	197.118324	148.6
[M+NH4]+	216.159423	166.7
[M+K]+	237.088758	150.9
[M+H-H2O]+	181.122860	140.3
[M+HCOO]-	243.123801	167.1
[M+CH3COO]-	257.139451	185.0
[M+Na-2H]-	219.100266	145.8
[M]+	198.12505142	146.8
[M]-	198.12614858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe