CID 218788

41287-47-2

Structural Information

Molecular Formula

C₁₀H₁₅BrN₂OS

SMILES

C1=CC(=NC=C1Br)OCCCNCCS

InChI

InChI=1S/C10H15BrN2OS/c11-9-2-3-10(13-8-9)14-6-1-4-12-5-7-15/h2-3,8,12,15H,1,4-7H2

InChIKey

JIIUUOGUYIUQMD-UHFFFAOYSA-N

Compound name

2-[3-(5-bromopyridin-2-yl)oxypropylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.00885 Da
Monoisotopic Mass: 2.1
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]+	291.01613	146.2
[M+Na]+	312.99807	156.9
[M-H]-	289.00157	151.1
[M+NH4]+	308.04267	164.9
[M+K]+	328.97201	144.5
[M+H-H2O]+	273.00611	144.9
[M+HCOO]-	335.00705	163.1
[M+CH3COO]-	349.02270	198.1
[M+Na-2H]-	310.98352	152.4
[M]+	290.00830	168.6
[M]-	290.00940	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe