CID 218805

41287-56-3

Structural Information

Molecular Formula

C₁₃H₂₁BrN₂OS

SMILES

C1=CC(=NC=C1Br)OCCCCCCNCCS

InChI

InChI=1S/C13H21BrN2OS/c14-12-5-6-13(16-11-12)17-9-4-2-1-3-7-15-8-10-18/h5-6,11,15,18H,1-4,7-10H2

InChIKey

UWRVPICZARPAIL-UHFFFAOYSA-N

Compound name

2-[6-[(5-bromo-2-pyridinyl)oxy]hexylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 332.0558 Da
Monoisotopic Mass: 3.1
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]+	333.06308	159.2
[M+Na]+	355.04502	168.6
[M-H]-	331.04852	163.4
[M+NH4]+	350.08962	176.2
[M+K]+	371.01896	155.5
[M+H-H2O]+	315.05306	157.3
[M+HCOO]-	377.05400	175.1
[M+CH3COO]-	391.06965	206.5
[M+Na-2H]-	353.03047	163.9
[M]+	332.05525	182.5
[M]-	332.05635	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe