CID 61375299

5-bromo-2-(tert-butylsulfanyl)pyridine

Structural Information

Molecular Formula

C₉H₁₂BrNS

SMILES

CC(C)(C)SC1=NC=C(C=C1)Br

InChI

InChI=1S/C9H12BrNS/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-6H,1-3H3

InChIKey

MTOBPQULIUQTEF-UHFFFAOYSA-N

Compound name

5-bromo-2-tert-butylsulfanylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.98738 Da
Monoisotopic Mass: 3.4
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]+	245.994656	137.6
[M+Na]+	267.976598	150.5
[M-H]-	243.980104	143.4
[M+NH4]+	263.021203	158.9
[M+K]+	283.950538	138.8
[M+H-H2O]+	227.984640	138.3
[M+HCOO]-	289.985581	152.4
[M+CH3COO]-	304.001231	188.8
[M+Na-2H]-	265.962046	144.3
[M]+	244.98683142	158.7
[M]-	244.98792858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.