CID 72795

51263-32-2

Structural Information

Molecular Formula

C₁₁H₁₄N₂O

SMILES

C1CCC(=O)N(CC1)C2=CC=CC=N2

InChI

InChI=1S/C11H14N2O/c14-11-7-2-1-5-9-13(11)10-6-3-4-8-12-10/h3-4,6,8H,1-2,5,7,9H2

InChIKey

JRMTZHXHEXFTMZ-UHFFFAOYSA-N

Compound name

1-pyridin-2-ylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 190.11061 Da
Monoisotopic Mass: 1.3
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]+	191.117886	139.1
[M+Na]+	213.099828	143.7
[M-H]-	189.103334	143.3
[M+NH4]+	208.144433	154.4
[M+K]+	229.073768	145.2
[M+H-H2O]+	173.107870	130.7
[M+HCOO]-	235.108811	157.3
[M+CH3COO]-	249.124461	150.3
[M+Na-2H]-	211.085276	144.7
[M]+	190.11006142	132.1
[M]-	190.11115858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe