CID 552203

7424-85-3

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C1CCC(C1=O)C

InChI

InChI=1S/C9H14O3/c1-3-12-9(11)7-5-4-6(2)8(7)10/h6-7H,3-5H2,1-2H3

InChIKey

RYLWOWNENNPXNW-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-2-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 170.0943 Da
Monoisotopic Mass: 1.5
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]+	171.10158	135.9
[M+Na]+	193.08352	143.4
[M-H]-	169.08702	139.5
[M+NH4]+	188.12812	158.4
[M+K]+	209.05746	142.9
[M+H-H2O]+	153.09156	131.2
[M+HCOO]-	215.09250	158.3
[M+CH3COO]-	229.10815	178.9
[M+Na-2H]-	191.06897	137.5
[M]+	170.09375	136.6
[M]-	170.09485	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe