CID 218801

41287-54-1

Structural Information

Molecular Formula

C₁₂H₁₉ClN₂OS

SMILES

C1=CC(=NC=C1Cl)OCCCCCNCCS

InChI

InChI=1S/C12H19ClN2OS/c13-11-4-5-12(15-10-11)16-8-3-1-2-6-14-7-9-17/h4-5,10,14,17H,1-3,6-9H2

InChIKey

FBBHAFBKFSNIEX-UHFFFAOYSA-N

Compound name

2-[5-[(5-chloro-2-pyridinyl)oxy]pentylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.09067 Da
Monoisotopic Mass: 2.7
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]+	275.09795	159.4
[M+Na]+	297.07989	166.3
[M-H]-	273.08339	161.1
[M+NH4]+	292.12449	175.7
[M+K]+	313.05383	161.1
[M+H-H2O]+	257.08793	152.6
[M+HCOO]-	319.08887	173.1
[M+CH3COO]-	333.10452	198.4
[M+Na-2H]-	295.06534	162.1
[M]+	274.09012	165.8
[M]-	274.09122	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe