CID 102090675

Dtxsid801028295

Structural Information

Molecular Formula

C₈HCl₃N₂OS

SMILES

C(#N)C1=C(C2=C(C(=C1Cl)Cl)SNC2=O)Cl

InChI

InChI=1S/C8HCl3N2OS/c9-4-2(1-12)5(10)6(11)7-3(4)8(14)13-15-7/h(H,13,14)

InChIKey

YPRODELPHDPBGE-UHFFFAOYSA-N

Compound name

4,6,7-trichloro-3-oxo-1,2-benzothiazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 277.8875 Da
Monoisotopic Mass: 2.9
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]+	278.894776	159.6
[M+Na]+	300.876718	176.7
[M-H]-	276.880224	161.9
[M+NH4]+	295.921323	177.6
[M+K]+	316.850658	168.2
[M+H-H2O]+	260.884760	150.9
[M+HCOO]-	322.885701	161.9
[M+CH3COO]-	336.901351	170.9
[M+Na-2H]-	298.862166	159.9
[M]+	277.88695142	160.7
[M]-	277.88804858	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.