CID 59523104

1295502-53-2

Structural Information

Molecular Formula

C₆Br₂F₂N₂S

SMILES

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

InChI

InChI=1S/C6Br2F2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6

InChIKey

HFUBKQHDPJZQIW-UHFFFAOYSA-N

Compound name

4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 295
Patents: 327.8117 Da
Monoisotopic Mass: 3.4
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]+	328.81898	127.5
[M+Na]+	350.80092	144.4
[M-H]-	326.80442	133.2
[M+NH4]+	345.84552	147.9
[M+K]+	366.77486	128.4
[M+H-H2O]+	310.80896	136.0
[M+HCOO]-	372.80990	140.0
[M+CH3COO]-	386.82555	143.6
[M+Na-2H]-	348.78637	134.5
[M]+	327.81115	164.0
[M]-	327.81225	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe