CID 9589

3-acetylpyridine

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CN=CC=C1

InChI

InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3

InChIKey

WEGYGNROSJDEIW-UHFFFAOYSA-N

Compound name

1-pyridin-3-ylethanone

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 268
References: 6178
Patents: 121.052765 Da
Monoisotopic Mass: 0.4
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]+	122.06004	122.2
[M+Na]+	144.04198	135.7
[M+NH4]+	139.08659	131.1
[M+K]+	160.01592	129.5
[M-H]-	120.04549	124.0
[M+Na-2H]-	142.02743	130.3
[M]+	121.05222	124.6
[M]-	121.05331	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe