CID 461847

87343-90-6

Structural Information

Molecular Formula
C9H8ClN3O3S2
SMILES
CNC(=O)SC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3O3S2/c1-11-9(14)17-8-12-6-4-5(10)2-3-7(6)18(15,16)13-8/h2-4H,1H3,(H,11,14)(H,12,13)
InChIKey
DRQXHQHCHLNAHB-UHFFFAOYSA-N
Compound name
S-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)] N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.96957 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.97685 154.5
[M+Na]+ 327.95879 165.0
[M-H]- 303.96229 155.2
[M+NH4]+ 323.00339 170.7
[M+K]+ 343.93273 158.5
[M+H-H2O]+ 287.96683 150.3
[M+HCOO]- 349.96777 159.2
[M+CH3COO]- 363.98342 195.0
[M+Na-2H]- 325.94424 159.4
[M]+ 304.96902 158.1
[M]- 304.97012 158.1
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.