CID 218792

41287-49-4

Structural Information

Molecular Formula

C₁₁H₁₇ClN₂OS

SMILES

C1=CC(=NC=C1Cl)OCCCCNCCS

InChI

InChI=1S/C11H17ClN2OS/c12-10-3-4-11(14-9-10)15-7-2-1-5-13-6-8-16/h3-4,9,13,16H,1-2,5-8H2

InChIKey

UJAZIDBOWONPQM-UHFFFAOYSA-N

Compound name

2-[4-(5-chloropyridin-2-yl)oxybutylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.075 Da
Monoisotopic Mass: 2.4
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]+	261.08228	155.1
[M+Na]+	283.06422	162.4
[M-H]-	259.06772	157.0
[M+NH4]+	278.10882	171.9
[M+K]+	299.03816	157.4
[M+H-H2O]+	243.07226	148.5
[M+HCOO]-	305.07320	169.0
[M+CH3COO]-	319.08885	195.4
[M+Na-2H]-	281.04967	158.3
[M]+	260.07445	161.1
[M]-	260.07555	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe