CID 201211

4-pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride

Structural Information

Molecular Formula

C₁₅H₁₃Cl₂NO₂

SMILES

C1=CN=CC=C1CCCOC(=O)C2=CC(=CC(=C2)Cl)Cl

InChI

InChI=1S/C15H13Cl2NO2/c16-13-8-12(9-14(17)10-13)15(19)20-7-1-2-11-3-5-18-6-4-11/h3-6,8-10H,1-2,7H2

InChIKey

VUVCFIFAPDJIIX-UHFFFAOYSA-N

Compound name

3-pyridin-4-ylpropyl 3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.03235 Da
Monoisotopic Mass: 4.3
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]+	310.039626	165.1
[M+Na]+	332.021568	174.3
[M-H]-	308.025074	169.6
[M+NH4]+	327.066173	179.9
[M+K]+	347.995508	168.0
[M+H-H2O]+	292.029610	157.9
[M+HCOO]-	354.030551	177.7
[M+CH3COO]-	368.046201	201.4
[M+Na-2H]-	330.007016	168.9
[M]+	309.03180142	170.6
[M]-	309.03289858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.