CID 218847

41287-77-8

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂OS

SMILES

C1CSCN1CCCCOC2=NC=C(C=C2)Br

InChI

InChI=1S/C12H17BrN2OS/c13-11-3-4-12(14-9-11)16-7-2-1-5-15-6-8-17-10-15/h3-4,9H,1-2,5-8,10H2

InChIKey

PPRNXPSBDOTBGM-UHFFFAOYSA-N

Compound name

3-[4-(5-bromopyridin-2-yl)oxybutyl]-1,3-thiazolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.0245 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]+	317.03178	156.7
[M+Na]+	339.01372	167.4
[M-H]-	315.01722	163.2
[M+NH4]+	334.05832	175.1
[M+K]+	354.98766	155.8
[M+H-H2O]+	299.02176	155.8
[M+HCOO]-	361.02270	170.9
[M+CH3COO]-	375.03835	198.2
[M+Na-2H]-	336.99917	159.5
[M]+	316.02395	177.1
[M]-	316.02505	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe