CID 46238459

192642-85-6

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

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

InChI

InChI=1S/C7H6BrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)

InChIKey

ATKULCGQSLCGEK-UHFFFAOYSA-N

Compound name

2-(5-bromo-2-pyridinyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 214.95819 Da
Monoisotopic Mass: 1.0
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]+	215.965466	133.9
[M+Na]+	237.947408	145.7
[M-H]-	213.950914	138.0
[M+NH4]+	232.992013	154.2
[M+K]+	253.921348	135.0
[M+H-H2O]+	197.955450	133.9
[M+HCOO]-	259.956391	153.6
[M+CH3COO]-	273.972041	181.1
[M+Na-2H]-	235.932856	141.9
[M]+	214.95764142	152.3
[M]-	214.95873858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe