CID 89814303

4-(5-bromopyridin-2-yl)butanoic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

C1=CC(=NC=C1Br)CCCC(=O)O

InChI

InChI=1S/C9H10BrNO2/c10-7-4-5-8(11-6-7)2-1-3-9(12)13/h4-6H,1-3H2,(H,12,13)

InChIKey

SXJDAHCGZHDVBA-UHFFFAOYSA-N

Compound name

4-(5-bromo-2-pyridinyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 242.98949 Da
Monoisotopic Mass: 1.7
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]+	243.996766	143.2
[M+Na]+	265.978708	154.1
[M-H]-	241.982214	146.9
[M+NH4]+	261.023313	162.4
[M+K]+	281.952648	142.9
[M+H-H2O]+	225.986750	142.8
[M+HCOO]-	287.987691	162.2
[M+CH3COO]-	302.003341	186.7
[M+Na-2H]-	263.964156	150.1
[M]+	242.98894142	162.2
[M]-	242.99003858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe