CID 22381654

288071-87-4

Structural Information

Molecular Formula

C₁₄H₆Br₂N₂S₃

SMILES

C1=C(C2=NSN=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br

InChI

InChI=1S/C14H6Br2N2S3/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H

InChIKey

ZIIMIGRZSUYQGW-UHFFFAOYSA-N

Compound name

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 532
Patents: 455.806 Da
Monoisotopic Mass: 6.5
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]+	456.81328	145.8
[M+Na]+	478.79522	143.4
[M+NH4]+	473.83982	149.4
[M+K]+	494.76916	148.7
[M-H]-	454.79872	148.9
[M+Na-2H]-	476.78067	149.5
[M]+	455.80545	146.2
[M]-	455.80655	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe