CID 57415968

1253226-20-8

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC1=C(CN(CC1)C(=O)OC(C)(C)C)C(=O)OC

InChI

InChI=1S/C13H21NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h6-8H2,1-5H3

InChIKey

NGGDQVQAVUBAQI-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 255.14706 Da
Monoisotopic Mass: 1.3
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]+	256.154336	158.1
[M+Na]+	278.136278	164.3
[M-H]-	254.139784	160.2
[M+NH4]+	273.180883	174.3
[M+K]+	294.110218	164.3
[M+H-H2O]+	238.144320	152.0
[M+HCOO]-	300.145261	175.1
[M+CH3COO]-	314.160911	194.9
[M+Na-2H]-	276.121726	159.7
[M]+	255.14651142	160.4
[M]-	255.14760858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe