CID 13712632

1488990-06-2

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC(C)(C)OC(=O)N1C2CCC(C1C(=O)O)CC2

InChI

InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-6-4-8(5-7-9)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)

InChIKey

RRRWAYWNXBSUFV-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 255.14706 Da
Monoisotopic Mass: 2.0
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]+	256.154336	162.5
[M+Na]+	278.136278	165.4
[M-H]-	254.139784	156.0
[M+NH4]+	273.180883	182.0
[M+K]+	294.110218	164.6
[M+H-H2O]+	238.144320	158.5
[M+HCOO]-	300.145261	167.7
[M+CH3COO]-	314.160911	197.7
[M+Na-2H]-	276.121726	169.7
[M]+	255.14651142	164.7
[M]-	255.14760858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe