CID 26967545

5-bromo-2-cyanonicotinic acid

Structural Information

Molecular Formula

C₇H₃BrN₂O₂

SMILES

C1=C(C=NC(=C1C(=O)O)C#N)Br

InChI

InChI=1S/C7H3BrN2O2/c8-4-1-5(7(11)12)6(2-9)10-3-4/h1,3H,(H,11,12)

InChIKey

ZXMOKCFTQRVZOP-UHFFFAOYSA-N

Compound name

5-bromo-2-cyanopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.93779 Da
Monoisotopic Mass: 1.1
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]+	226.94507	133.0
[M+Na]+	248.92701	146.9
[M-H]-	224.93051	135.5
[M+NH4]+	243.97161	150.8
[M+K]+	264.90095	136.0
[M+H-H2O]+	208.93505	125.9
[M+HCOO]-	270.93599	151.5
[M+CH3COO]-	284.95164	195.0
[M+Na-2H]-	246.91246	139.8
[M]+	225.93724	144.8
[M]-	225.93834	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe