CID 59625978

58835-85-1

Structural Information

Molecular Formula

C₁₂H₈BrNO₃

SMILES

C1=CC(=CC=C1C(=O)O)OC2=NC=C(C=C2)Br

InChI

InChI=1S/C12H8BrNO3/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,(H,15,16)

InChIKey

OGGQOULELPJGEK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 292.96875 Da
Monoisotopic Mass: 2.9
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]+	293.97603	153.0
[M+Na]+	315.95797	164.2
[M-H]-	291.96147	160.0
[M+NH4]+	311.00257	170.0
[M+K]+	331.93191	153.1
[M+H-H2O]+	275.96601	151.8
[M+HCOO]-	337.96695	172.6
[M+CH3COO]-	351.98260	194.2
[M+Na-2H]-	313.94342	160.1
[M]+	292.96820	172.4
[M]-	292.96930	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe