CID 4128571

51055-31-3

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

CCCNC(=O)C1=CN=CC=C1

InChI

InChI=1S/C9H12N2O/c1-2-5-11-9(12)8-4-3-6-10-7-8/h3-4,6-7H,2,5H2,1H3,(H,11,12)

InChIKey

YIEIQMFWAGTFCB-UHFFFAOYSA-N

Compound name

N-propylpyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 164.09496 Da
Monoisotopic Mass: 0.7
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]+	165.10224	135.0
[M+Na]+	187.08418	141.7
[M-H]-	163.08768	137.1
[M+NH4]+	182.12878	154.0
[M+K]+	203.05812	140.0
[M+H-H2O]+	147.09222	128.1
[M+HCOO]-	209.09316	158.8
[M+CH3COO]-	223.10881	180.0
[M+Na-2H]-	185.06963	142.4
[M]+	164.09441	134.7
[M]-	164.09551	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe