CID 91654565

3-(3-methylpyridin-2-yl)cyclohexan-1-one

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC1=C(N=CC=C1)C2CCCC(=O)C2

InChI

InChI=1S/C12H15NO/c1-9-4-3-7-13-12(9)10-5-2-6-11(14)8-10/h3-4,7,10H,2,5-6,8H2,1H3

InChIKey

BNCWUMAHYSXYHP-UHFFFAOYSA-N

Compound name

3-(3-methyl-2-pyridinyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 189.11537 Da
Monoisotopic Mass: 1.5
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]+	190.122646	141.5
[M+Na]+	212.104588	148.0
[M-H]-	188.108094	146.4
[M+NH4]+	207.149193	159.7
[M+K]+	228.078528	145.1
[M+H-H2O]+	172.112630	133.9
[M+HCOO]-	234.113571	161.3
[M+CH3COO]-	248.129221	183.1
[M+Na-2H]-	210.090036	146.2
[M]+	189.11482142	137.5
[M]-	189.11591858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe