CID 162249

37172-53-5

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CCCCCCC1C(CCC1=O)C(=O)OC

InChI

InChI=1S/C13H22O3/c1-3-4-5-6-7-10-11(13(15)16-2)8-9-12(10)14/h10-11H,3-9H2,1-2H3

InChIKey

IPWBXORAIBJDDQ-UHFFFAOYSA-N

Compound name

methyl 2-hexyl-3-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4343
Patents: 226.15689 Da
Monoisotopic Mass: 3.0
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]+	227.164166	154.7
[M+Na]+	249.146108	160.4
[M-H]-	225.149614	157.5
[M+NH4]+	244.190713	174.9
[M+K]+	265.120048	158.9
[M+H-H2O]+	209.154150	149.2
[M+HCOO]-	271.155091	175.8
[M+CH3COO]-	285.170741	191.0
[M+Na-2H]-	247.131556	154.1
[M]+	226.15634142	156.9
[M]-	226.15743858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe