CID 105487408

3-(2-bromopyridin-3-yl)propanoic acid

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

C1=CC(=C(N=C1)Br)CCC(=O)O

InChI

InChI=1S/C8H8BrNO2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-2,5H,3-4H2,(H,11,12)

InChIKey

YWYXKJQVNFLXNC-UHFFFAOYSA-N

Compound name

3-(2-bromo-3-pyridinyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.97385 Da
Monoisotopic Mass: 1.6
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]+	229.981126	138.6
[M+Na]+	251.963068	149.9
[M-H]-	227.966574	142.4
[M+NH4]+	247.007673	158.3
[M+K]+	267.937008	139.0
[M+H-H2O]+	211.971110	138.4
[M+HCOO]-	273.972051	157.9
[M+CH3COO]-	287.987701	183.9
[M+Na-2H]-	249.948516	146.0
[M]+	228.97330142	157.3
[M]-	228.97439858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe