CID 529345

142896-09-1

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC(C)C1=CC(=NC=C1)C(=O)C

InChI

InChI=1S/C10H13NO/c1-7(2)9-4-5-11-10(6-9)8(3)12/h4-7H,1-3H3

InChIKey

BWJDKYNJXZATRV-UHFFFAOYSA-N

Compound name

1-(4-propan-2-ylpyridin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 95
Patents: 163.09972 Da
Monoisotopic Mass: 2.0
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]+	164.10700	134.2
[M+Na]+	186.08894	142.0
[M-H]-	162.09244	136.7
[M+NH4]+	181.13354	153.8
[M+K]+	202.06288	140.7
[M+H-H2O]+	146.09698	128.0
[M+HCOO]-	208.09792	155.7
[M+CH3COO]-	222.11357	181.0
[M+Na-2H]-	184.07439	139.0
[M]+	163.09917	134.9
[M]-	163.10027	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe