CID 515022

Chembl128550

Structural Information

Molecular Formula
C11H8ClN3O2S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(C#N)C#N
InChI
InChI=1S/C11H8ClN3O2S2/c1-6-2-10-9(3-8(6)12)18-11(7(4-13)5-14)15-19(10,16)17/h2-3,7,11,15H,1H3
InChIKey
WQQIRMZPZYGPDN-UHFFFAOYSA-N
Compound name
2-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.97464 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.98192 179.9
[M+Na]+ 335.96386 192.5
[M-H]- 311.96736 183.8
[M+NH4]+ 331.00846 192.1
[M+K]+ 351.93780 185.9
[M+H-H2O]+ 295.97190 167.7
[M+HCOO]- 357.97284 178.7
[M+CH3COO]- 371.98849 186.1
[M+Na-2H]- 333.94931 179.4
[M]+ 312.97409 174.4
[M]- 312.97519 174.4
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.