CID 3504391

109065-57-8

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

C1COC(O1)CCC(=O)C2=CN=CC=C2

InChI

InChI=1S/C11H13NO3/c13-10(9-2-1-5-12-8-9)3-4-11-14-6-7-15-11/h1-2,5,8,11H,3-4,6-7H2

InChIKey

KRCNRDPXOZLDCE-UHFFFAOYSA-N

Compound name

3-(1,3-dioxolan-2-yl)-1-pyridin-3-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 207.08954 Da
Monoisotopic Mass: 0.5
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]+	208.09682	144.3
[M+Na]+	230.07876	150.1
[M-H]-	206.08226	150.3
[M+NH4]+	225.12336	160.3
[M+K]+	246.05270	150.8
[M+H-H2O]+	190.08680	137.1
[M+HCOO]-	252.08774	164.3
[M+CH3COO]-	266.10339	182.5
[M+Na-2H]-	228.06421	149.7
[M]+	207.08899	144.9
[M]-	207.09009	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe