CID 139594777

Dtxsid901028298

Structural Information

Molecular Formula
C8HCl3N2O2S
SMILES
C(#N)C1=C(C2=C(C(=C1Cl)Cl)S(=O)NC2=O)Cl
InChI
InChI=1S/C8HCl3N2O2S/c9-4-2(1-12)5(10)6(11)7-3(4)8(14)13-16(7)15/h(H,13,14)
InChIKey
DQNALYCBONDYAQ-UHFFFAOYSA-N
Compound name
4,6,7-trichloro-1,3-dioxo-1,2-benzothiazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

293.88245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.889726 162.4
[M+Na]+ 316.871668 178.4
[M-H]- 292.875174 164.7
[M+NH4]+ 311.916273 179.8
[M+K]+ 332.845608 170.4
[M+H-H2O]+ 276.879710 154.2
[M+HCOO]- 338.880651 162.6
[M+CH3COO]- 352.896301 173.0
[M+Na-2H]- 314.857116 161.0
[M]+ 293.88190142 162.0
[M]- 293.88299858 162.0
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

No patent data available for this compound.