CID 165701928

Sodium 2-[1-(6-bromopyridin-2-yl)cyclobutyl]acetate

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C11H12BrNO2/c12-9-4-1-3-8(13-9)11(5-2-6-11)7-10(14)15/h1,3-4H,2,5-7H2,(H,14,15)

InChIKey

NGMHANOELMOWJI-UHFFFAOYSA-N

Compound name

2-[1-(6-bromo-2-pyridinyl)cyclobutyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.00513 Da
Monoisotopic Mass: 2.5
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]+	270.012406	143.7
[M+Na]+	291.994348	152.8
[M-H]-	267.997854	150.1
[M+NH4]+	287.038953	157.5
[M+K]+	307.968288	145.1
[M+H-H2O]+	252.002390	139.2
[M+HCOO]-	314.003331	160.7
[M+CH3COO]-	328.018981	193.2
[M+Na-2H]-	289.979796	150.7
[M]+	269.00458142	168.8
[M]-	269.00567858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.