CID 12191401

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

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CC(C)(C)OC1=NC=C(C=C1)Br

InChI

InChI=1S/C9H12BrNO/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-6H,1-3H3

InChIKey

RJSAAFGYJWKOJU-UHFFFAOYSA-N

Compound name

5-bromo-2-[(2-methylpropan-2-yl)oxy]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 229.01022 Da
Monoisotopic Mass: 2.8
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]+	230.01750	141.9
[M+Na]+	251.99944	154.0
[M-H]-	228.00294	147.3
[M+NH4]+	247.04404	162.9
[M+K]+	267.97338	143.8
[M+H-H2O]+	212.00748	142.2
[M+HCOO]-	274.00842	161.6
[M+CH3COO]-	288.02407	187.1
[M+Na-2H]-	249.98489	151.1
[M]+	229.00967	162.2
[M]-	229.01077	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe