CID 571799

939-53-7

Structural Information

Molecular Formula

C₈H₁₁N₃O

SMILES

C1=CC(=CN=C1)C(=O)NCCN

InChI

InChI=1S/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,4,6H,3,5,9H2,(H,11,12)

InChIKey

RTIXFTKDETURTM-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 104
Patents: 165.09021 Da
Monoisotopic Mass: -0.4
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]+	166.097486	134.4
[M+Na]+	188.079428	140.6
[M-H]-	164.082934	136.2
[M+NH4]+	183.124033	152.7
[M+K]+	204.053368	138.8
[M+H-H2O]+	148.087470	127.2
[M+HCOO]-	210.088411	159.0
[M+CH3COO]-	224.104061	181.4
[M+Na-2H]-	186.064876	141.6
[M]+	165.08966142	132.0
[M]-	165.09075858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe