CID 736492

4-bromo-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C6H3BrN2S
SMILES
C1=CC2=NSN=C2C(=C1)Br
InChI
InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKey
KYKBVPGDKGABHY-UHFFFAOYSA-N
Compound name
4-bromo-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

173
Patents

213.92003 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.92731 123.9
[M+Na]+ 236.90925 140.4
[M-H]- 212.91275 130.3
[M+NH4]+ 231.95385 147.9
[M+K]+ 252.88319 129.3
[M+H-H2O]+ 196.91729 125.1
[M+HCOO]- 258.91823 142.4
[M+CH3COO]- 272.93388 141.4
[M+Na-2H]- 234.89470 133.1
[M]+ 213.91948 146.4
[M]- 213.92058 146.4
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