CID 21219557

Tert-butyl isonicotinate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C)(C)OC(=O)C1=CC=NC=C1

InChI

InChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-4-6-11-7-5-8/h4-7H,1-3H3

InChIKey

ZXAPIQZSJHLLDS-UHFFFAOYSA-N

Compound name

tert-butyl pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 179.09464 Da
Monoisotopic Mass: 1.9
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]+	180.101916	138.6
[M+Na]+	202.083858	146.2
[M-H]-	178.087364	141.0
[M+NH4]+	197.128463	157.5
[M+K]+	218.057798	145.4
[M+H-H2O]+	162.091900	132.5
[M+HCOO]-	224.092841	159.7
[M+CH3COO]-	238.108491	179.9
[M+Na-2H]-	200.069306	145.9
[M]+	179.09409142	140.4
[M]-	179.09518858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe