CID 117667452

Schembl16196196

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

C1CC(C1)(C2=CC(=CN=C2)Br)O

InChI

InChI=1S/C9H10BrNO/c10-8-4-7(5-11-6-8)9(12)2-1-3-9/h4-6,12H,1-3H2

InChIKey

MDZSZOXGWWRKAO-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-3-yl)cyclobutan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 226.99458 Da
Monoisotopic Mass: 1.4
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]+	228.00186	131.5
[M+Na]+	249.98380	142.0
[M-H]-	225.98730	138.4
[M+NH4]+	245.02840	147.4
[M+K]+	265.95774	134.2
[M+H-H2O]+	209.99184	127.8
[M+HCOO]-	271.99278	150.0
[M+CH3COO]-	286.00843	186.0
[M+Na-2H]-	247.96925	141.0
[M]+	226.99403	156.1
[M]-	226.99513	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe