CID 66545095

Methyl 4-[(6-chloropyridin-3-yl)methyl]benzoate

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂

SMILES

COC(=O)C1=CC=C(C=C1)CC2=CN=C(C=C2)Cl

InChI

InChI=1S/C14H12ClNO2/c1-18-14(17)12-5-2-10(3-6-12)8-11-4-7-13(15)16-9-11/h2-7,9H,8H2,1H3

InChIKey

JGEBRMTWXVJTCE-UHFFFAOYSA-N

Compound name

methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.05566 Da
Monoisotopic Mass: 3.6
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]+	262.062936	155.4
[M+Na]+	284.044878	164.7
[M-H]-	260.048384	160.9
[M+NH4]+	279.089483	171.7
[M+K]+	300.018818	159.8
[M+H-H2O]+	244.052920	147.9
[M+HCOO]-	306.053861	173.5
[M+CH3COO]-	320.069511	194.1
[M+Na-2H]-	282.030326	160.5
[M]+	261.05511142	159.3
[M]-	261.05620858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.