CID 22381654

4,7-bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole

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

377
Patents

455.806 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.81328 139.7
[M+Na]+ 478.79522 159.8
[M-H]- 454.79872 153.5
[M+NH4]+ 473.83982 160.3
[M+K]+ 494.76916 145.0
[M+H-H2O]+ 438.80326 152.9
[M+HCOO]- 500.80420 150.3
[M+CH3COO]- 514.81985 156.9
[M+Na-2H]- 476.78067 144.7
[M]+ 455.80545 179.0
[M]- 455.80655 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.