CID 476276

2-benzyl-5-chloro-1,1-dioxo-4h-thieno[3,4-e][1,2,4]thiadiazin-3-one

Structural Information

Molecular Formula
C12H9ClN2O3S2
SMILES
C1=CC=C(C=C1)CN2C(=O)NC3=C(SC=C3S2(=O)=O)Cl
InChI
InChI=1S/C12H9ClN2O3S2/c13-11-10-9(7-19-11)20(17,18)15(12(16)14-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
InChIKey
MCHTWWHCQJMKLA-UHFFFAOYSA-N
Compound name
2-benzyl-5-chloro-1,1-dioxo-4H-thieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.9743 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98158 165.3
[M+Na]+ 350.96352 177.6
[M-H]- 326.96702 169.6
[M+NH4]+ 346.00812 182.8
[M+K]+ 366.93746 170.3
[M+H-H2O]+ 310.97156 160.9
[M+HCOO]- 372.97250 170.4
[M+CH3COO]- 386.98815 176.6
[M+Na-2H]- 348.94897 166.8
[M]+ 327.97375 169.4
[M]- 327.97485 169.4
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.