CID 22100878

3-(pyridin-3-yl)cyclohexanone

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

C1CC(CC(=O)C1)C2=CN=CC=C2

InChI

InChI=1S/C11H13NO/c13-11-5-1-3-9(7-11)10-4-2-6-12-8-10/h2,4,6,8-9H,1,3,5,7H2

InChIKey

YVMAOAQUIBACCC-UHFFFAOYSA-N

Compound name

3-pyridin-3-ylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 175.09972 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]+	176.10700	137.2
[M+Na]+	198.08894	143.2
[M-H]-	174.09244	141.8
[M+NH4]+	193.13354	155.6
[M+K]+	214.06288	140.5
[M+H-H2O]+	158.09698	129.6
[M+HCOO]-	220.09792	157.4
[M+CH3COO]-	234.11357	178.9
[M+Na-2H]-	196.07439	143.2
[M]+	175.09917	132.5
[M]-	175.10027	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe