CID 58496577

1-(5-methylpyridin-3-yl)butan-1-one

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

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

InChI

InChI=1S/C10H13NO/c1-3-4-10(12)9-5-8(2)6-11-7-9/h5-7H,3-4H2,1-2H3

InChIKey

HSLOCGMNXGFVNH-UHFFFAOYSA-N

Compound name

1-(5-methyl-3-pyridinyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 163.09972 Da
Monoisotopic Mass: 1.7
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	134.4
[M+Na]+	186.088938	142.4
[M-H]-	162.092444	136.8
[M+NH4]+	181.133543	154.0
[M+K]+	202.062878	140.6
[M+H-H2O]+	146.096980	128.0
[M+HCOO]-	208.097921	156.8
[M+CH3COO]-	222.113571	180.1
[M+Na-2H]-	184.074386	140.3
[M]+	163.09917142	135.7
[M]-	163.10026858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe