CID 170056

38456-24-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(=O)OCCCC1=CN=CC=C1

InChI

InChI=1S/C10H13NO2/c1-9(12)13-7-3-5-10-4-2-6-11-8-10/h2,4,6,8H,3,5,7H2,1H3

InChIKey

VRWYJAWYCRMXHR-UHFFFAOYSA-N

Compound name

3-pyridin-3-ylpropyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 179.09464 Da
Monoisotopic Mass: 1.0
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]+	180.10192	138.6
[M+Na]+	202.08386	145.6
[M-H]-	178.08736	140.5
[M+NH4]+	197.12846	157.2
[M+K]+	218.05780	144.3
[M+H-H2O]+	162.09190	131.6
[M+HCOO]-	224.09284	161.2
[M+CH3COO]-	238.10849	180.3
[M+Na-2H]-	200.06931	145.1
[M]+	179.09409	140.8
[M]-	179.09519	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe