CID 16117

4,5,7-trichloro-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C6HCl3N2S
SMILES
C1=C(C2=NSN=C2C(=C1Cl)Cl)Cl
InChI
InChI=1S/C6HCl3N2S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H
InChIKey
SZYWFOPNFNROQB-UHFFFAOYSA-N
Compound name
4,5,7-trichloro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

237.89261 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.89989 140.0
[M+Na]+ 260.88183 154.6
[M-H]- 236.88533 141.8
[M+NH4]+ 255.92643 160.4
[M+K]+ 276.85577 148.7
[M+H-H2O]+ 220.88987 135.9
[M+HCOO]- 282.89081 144.3
[M+CH3COO]- 296.90646 153.4
[M+Na-2H]- 258.86728 143.1
[M]+ 237.89206 146.3
[M]- 237.89316 146.3
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