CID 16074422

Chembl1188157

Structural Information

Molecular Formula
C10H9ClN2O2S2
SMILES
C1CN=C2N(C1)S(=O)(=O)C3=C(S2)C=C(C=C3)Cl
InChI
InChI=1S/C10H9ClN2O2S2/c11-7-2-3-9-8(6-7)16-10-12-4-1-5-13(10)17(9,14)15/h2-3,6H,1,4-5H2
InChIKey
FXGAOLSLXFITTI-UHFFFAOYSA-N
Compound name
9-chloro-3,4-dihydro-2H-pyrimido[1,2-b][1,4,2]benzodithiazine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.9794 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98668 150.9
[M+Na]+ 310.96862 162.1
[M-H]- 286.97212 153.2
[M+NH4]+ 306.01322 169.7
[M+K]+ 326.94256 156.3
[M+H-H2O]+ 270.97666 146.0
[M+HCOO]- 332.97760 153.9
[M+CH3COO]- 346.99325 162.3
[M+Na-2H]- 308.95407 157.1
[M]+ 287.97885 153.9
[M]- 287.97995 153.9
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.