CID 227353

Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C1(CCCC1=O)C

InChI

InChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3

InChIKey

UIZCVGDHOSROCR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 170.0943 Da
Monoisotopic Mass: 1.2
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	135.7
[M+Na]+	193.08352	143.1
[M-H]-	169.08702	139.3
[M+NH4]+	188.12812	159.9
[M+K]+	209.05746	142.7
[M+H-H2O]+	153.09156	131.7
[M+HCOO]-	215.09250	158.1
[M+CH3COO]-	229.10815	177.3
[M+Na-2H]-	191.06897	139.2
[M]+	170.09375	136.3
[M]-	170.09485	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe