CID 3054633

71548-53-3

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CCCCCCN1CC(CC1=O)C(=O)OC

InChI

InChI=1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h10H,3-9H2,1-2H3

InChIKey

GJHNTLQYACBIND-UHFFFAOYSA-N

Compound name

methyl 1-hexyl-5-oxopyrrolidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 499
Patents: 227.15215 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]+	228.15943	154.1
[M+Na]+	250.14137	160.2
[M-H]-	226.14487	155.6
[M+NH4]+	245.18597	172.9
[M+K]+	266.11531	158.9
[M+H-H2O]+	210.14941	147.7
[M+HCOO]-	272.15035	174.2
[M+CH3COO]-	286.16600	190.6
[M+Na-2H]-	248.12682	153.9
[M]+	227.15160	156.4
[M]-	227.15270	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe