CID 3067289

81123-36-6

Structural Information

Molecular Formula

C₆H₅BrN₄O

SMILES

CC1=C(C(=O)C2=NN=CN2N1)Br

InChI

InChI=1S/C6H5BrN4O/c1-3-4(7)5(12)6-9-8-2-11(6)10-3/h2,10H,1H3

InChIKey

JEIWCAMAYXHHES-UHFFFAOYSA-N

Compound name

7-bromo-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.96468 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]+	228.971956	134.2
[M+Na]+	250.953898	150.8
[M-H]-	226.957404	136.7
[M+NH4]+	245.998503	153.8
[M+K]+	266.927838	138.9
[M+H-H2O]+	210.961940	133.6
[M+HCOO]-	272.962881	153.4
[M+CH3COO]-	286.978531	149.9
[M+Na-2H]-	248.939346	143.9
[M]+	227.96413142	154.8
[M]-	227.96522858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.