CID 12999591

3-methyl-1-(pyridin-3-yl)butan-2-one

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC(C)C(=O)CC1=CN=CC=C1

InChI

InChI=1S/C10H13NO/c1-8(2)10(12)6-9-4-3-5-11-7-9/h3-5,7-8H,6H2,1-2H3

InChIKey

CFWGQBCVKJHGSF-UHFFFAOYSA-N

Compound name

3-methyl-1-pyridin-3-ylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 163.09972 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]+	164.106996	135.1
[M+Na]+	186.088938	141.9
[M-H]-	162.092444	137.2
[M+NH4]+	181.133543	154.4
[M+K]+	202.062878	140.6
[M+H-H2O]+	146.096980	128.6
[M+HCOO]-	208.097921	156.6
[M+CH3COO]-	222.113571	179.8
[M+Na-2H]-	184.074386	140.5
[M]+	163.09917142	135.4
[M]-	163.10026858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe