CID 218807

41287-57-4

Structural Information

Molecular Formula

C₁₃H₂₁ClN₂OS

SMILES

C1=CC(=NC=C1Cl)OCCCCCCNCCS

InChI

InChI=1S/C13H21ClN2OS/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

VQYRBAVYTFRWEU-UHFFFAOYSA-N

Compound name

2-[6-(5-chloropyridin-2-yl)oxyhexylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.10632 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]+	289.11360	163.8
[M+Na]+	311.09554	170.2
[M-H]-	287.09904	165.3
[M+NH4]+	306.14014	179.5
[M+K]+	327.06948	164.7
[M+H-H2O]+	271.10358	156.8
[M+HCOO]-	333.10452	177.1
[M+CH3COO]-	347.12017	201.4
[M+Na-2H]-	309.08099	166.0
[M]+	288.10577	170.5
[M]-	288.10687	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe