CID 9574838

Schembl2990123

Structural Information

Molecular Formula

C₁₃H₁₉N₃O

SMILES

CCCCCC/C=N/NC(=O)C1=CC=NC=C1

InChI

InChI=1S/C13H19N3O/c1-2-3-4-5-6-9-15-16-13(17)12-7-10-14-11-8-12/h7-11H,2-6H2,1H3,(H,16,17)/b15-9+

InChIKey

AGDOZMQAIQEQRO-OQLLNIDSSA-N

Compound name

N-[(E)-heptylideneamino]pyridine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 233.15282 Da
Monoisotopic Mass: 2.6
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]+	234.16010	155.6
[M+Na]+	256.14204	160.4
[M-H]-	232.14554	158.3
[M+NH4]+	251.18664	172.0
[M+K]+	272.11598	157.9
[M+H-H2O]+	216.15008	147.1
[M+HCOO]-	278.15102	180.7
[M+CH3COO]-	292.16667	198.2
[M+Na-2H]-	254.12749	161.6
[M]+	233.15227	157.0
[M]-	233.15337	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe