CID 14438681

Refchem:454348

Structural Information

Molecular Formula

C₁₀H₁₇NO₃

SMILES

CCC(C(=O)OCC)N1CCCC1=O

InChI

InChI=1S/C10H17NO3/c1-3-8(10(13)14-4-2)11-7-5-6-9(11)12/h8H,3-7H2,1-2H3

InChIKey

SHDMCZAXOGVTRN-UHFFFAOYSA-N

Compound name

ethyl 2-(2-oxopyrrolidin-1-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 199.12085 Da
Monoisotopic Mass: 1.0
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]+	200.128126	145.9
[M+Na]+	222.110068	151.7
[M-H]-	198.113574	147.6
[M+NH4]+	217.154673	165.5
[M+K]+	238.084008	151.4
[M+H-H2O]+	182.118110	139.7
[M+HCOO]-	244.119051	165.7
[M+CH3COO]-	258.134701	184.3
[M+Na-2H]-	220.095516	146.2
[M]+	199.12030142	146.5
[M]-	199.12139858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe