CID 58129789

333432-27-2

Structural Information

Molecular Formula

C₅HBr₂N₃S

SMILES

C1=C(C2=NSN=C2C(=N1)Br)Br

InChI

InChI=1S/C5HBr2N3S/c6-2-1-8-5(7)4-3(2)9-11-10-4/h1H

InChIKey

LEHZIBSAFRVAJP-UHFFFAOYSA-N

Compound name

4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 292.82578 Da
Monoisotopic Mass: 2.4
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]+	293.83306	116.2
[M+Na]+	315.81500	132.5
[M-H]-	291.81850	122.7
[M+NH4]+	310.85960	136.6
[M+K]+	331.78894	117.5
[M+H-H2O]+	275.82304	126.2
[M+HCOO]-	337.82398	130.0
[M+CH3COO]-	351.83963	133.1
[M+Na-2H]-	313.80045	126.3
[M]+	292.82523	154.3
[M]-	292.82633	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe