CID 4192972

170844-49-2

Structural Information

Molecular Formula

C₁₂H₂₁NO₄

SMILES

CCOC(=O)C1CCN(C1)C(=O)OC(C)(C)C

InChI

InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3

InChIKey

PKDQVUYUWUHNMG-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 243.14706 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]+	244.154336	157.5
[M+Na]+	266.136278	163.0
[M-H]-	242.139784	159.2
[M+NH4]+	261.180883	175.6
[M+K]+	282.110218	163.2
[M+H-H2O]+	226.144320	151.7
[M+HCOO]-	288.145261	175.3
[M+CH3COO]-	302.160911	190.7
[M+Na-2H]-	264.121726	157.9
[M]+	243.14651142	159.6
[M]-	243.14760858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe