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

537
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

literature stripe

Patent stripe

patents stripe