CID 13843047

Chembl218879

Structural Information

Molecular Formula
C11H11ClN2O2S2
SMILES
CC1=CC2=C(C=C1Cl)SC3=NCCCN3S2(=O)=O
InChI
InChI=1S/C11H11ClN2O2S2/c1-7-5-10-9(6-8(7)12)17-11-13-3-2-4-14(11)18(10,15)16/h5-6H,2-4H2,1H3
InChIKey
KZQJOFNYNYOMME-UHFFFAOYSA-N
Compound name
9-chloro-8-methyl-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

301.99506 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00234 155.0
[M+Na]+ 324.98428 166.5
[M-H]- 300.98778 157.4
[M+NH4]+ 320.02888 173.5
[M+K]+ 340.95822 160.5
[M+H-H2O]+ 284.99232 150.1
[M+HCOO]- 346.99326 157.5
[M+CH3COO]- 361.00891 166.3
[M+Na-2H]- 322.96973 160.1
[M]+ 301.99451 158.7
[M]- 301.99561 158.7
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.