CID 70700853

2228694-65-1

Structural Information

Molecular Formula

C₇H₄BrN₃O₂

SMILES

C1=CC2=NN=C(N2C=C1Br)C(=O)O

InChI

InChI=1S/C7H4BrN3O2/c8-4-1-2-5-9-10-6(7(12)13)11(5)3-4/h1-3H,(H,12,13)

InChIKey

FEUNUSVOGGZMLE-UHFFFAOYSA-N

Compound name

6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 240.94868 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]+	241.95596	137.8
[M+Na]+	263.93790	152.5
[M-H]-	239.94140	141.2
[M+NH4]+	258.98250	157.6
[M+K]+	279.91184	141.6
[M+H-H2O]+	223.94594	137.3
[M+HCOO]-	285.94688	157.1
[M+CH3COO]-	299.96253	153.2
[M+Na-2H]-	261.92335	146.6
[M]+	240.94813	158.5
[M]-	240.94923	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe