CID 67515326

1347736-74-6

Structural Information

Molecular Formula

C₆HBr₂FN₂S

SMILES

C1=C(C2=NSN=C2C(=C1F)Br)Br

InChI

InChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H

InChIKey

KVZDYOVYIHJETJ-UHFFFAOYSA-N

Compound name

4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 309.8211 Da
Monoisotopic Mass: 3.3
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]+	310.82838	123.8
[M+Na]+	332.81032	140.1
[M-H]-	308.81382	130.3
[M+NH4]+	327.85492	144.7
[M+K]+	348.78426	124.6
[M+H-H2O]+	292.81836	133.0
[M+HCOO]-	354.81930	137.2
[M+CH3COO]-	368.83495	140.3
[M+Na-2H]-	330.79577	132.0
[M]+	309.82055	161.0
[M]-	309.82165	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe