CID 5220589

3-pyridylmethyl n-(3-chlorophenyl)carbamate

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)OCC2=CN=CC=C2

InChI

InChI=1S/C13H11ClN2O2/c14-11-4-1-5-12(7-11)16-13(17)18-9-10-3-2-6-15-8-10/h1-8H,9H2,(H,16,17)

InChIKey

FSQVPYCYDLWQNV-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl N-(3-chlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.0509 Da
Monoisotopic Mass: 2.6
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]+	263.058176	155.6
[M+Na]+	285.040118	163.5
[M-H]-	261.043624	160.9
[M+NH4]+	280.084723	171.2
[M+K]+	301.014058	158.8
[M+H-H2O]+	245.048160	147.8
[M+HCOO]-	307.049101	175.1
[M+CH3COO]-	321.064751	194.2
[M+Na-2H]-	283.025566	162.3
[M]+	262.05035142	158.1
[M]-	262.05144858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.