CID 206362

5-(4-bromobutyl)picolinic acid

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

C1=CC(=NC=C1CCCCBr)C(=O)O

InChI

InChI=1S/C10H12BrNO2/c11-6-2-1-3-8-4-5-9(10(13)14)12-7-8/h4-5,7H,1-3,6H2,(H,13,14)

InChIKey

ITLZIXOWINHSPZ-UHFFFAOYSA-N

Compound name

5-(4-bromobutyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 257.00513 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]+	258.012406	147.8
[M+Na]+	279.994348	158.3
[M-H]-	255.997854	151.3
[M+NH4]+	275.038953	166.5
[M+K]+	295.968288	146.9
[M+H-H2O]+	240.002390	147.2
[M+HCOO]-	302.003331	166.5
[M+CH3COO]-	316.018981	189.5
[M+Na-2H]-	277.979796	154.1
[M]+	257.00458142	167.1
[M]-	257.00567858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe