CID 366944

Nsc636106

Structural Information

Molecular Formula
C6H2Cl2NS2
SMILES
C1=C(C2=NS[S+]=C2C(=C1)Cl)Cl
InChI
InChI=1S/C6H2Cl2NS2/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H/q+1
InChIKey
XWWJITKUNODEMF-UHFFFAOYSA-N
Compound name
4,7-dichloro-1,2,3-benzodithiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.90057 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.90785 132.7
[M+Na]+ 244.88979 146.4
[M-H]- 220.89329 137.1
[M+NH4]+ 239.93439 154.9
[M+K]+ 260.86373 135.6
[M+H-H2O]+ 204.89783 132.6
[M+HCOO]- 266.89877 138.4
[M+CH3COO]- 280.91442 175.8
[M+Na-2H]- 242.87524 137.9
[M]+ 221.90002 137.9
[M]- 221.90112 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.