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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.88973	162.4
[M+Na]+	316.87167	178.4
[M-H]-	292.87517	164.7
[M+NH4]+	311.91627	179.8
[M+K]+	332.84561	170.4
[M+H-H2O]+	276.87971	154.2
[M+HCOO]-	338.88065	162.6
[M+CH3COO]-	352.89630	173.0
[M+Na-2H]-	314.85712	161.0
[M]+	293.88190	162.0
[M]-	293.88300	162.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.