CID 218790

41287-48-3

Structural Information

Molecular Formula

C₁₁H₁₇BrN₂OS

SMILES

C1=CC(=NC=C1Br)OCCCCNCCS

InChI

InChI=1S/C11H17BrN2OS/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

LLVRWJMRYLYXBQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.0245 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]+	305.03178	150.6
[M+Na]+	327.01372	160.8
[M-H]-	303.01722	155.2
[M+NH4]+	322.05832	168.7
[M+K]+	342.98766	148.2
[M+H-H2O]+	287.02176	149.1
[M+HCOO]-	349.02270	167.1
[M+CH3COO]-	363.03835	200.9
[M+Na-2H]-	324.99917	156.2
[M]+	304.02395	173.2
[M]-	304.02505	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe