CID 476275

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

Structural Information

Molecular Formula
C12H9BrN2O3S2
SMILES
C1=CC=C(C=C1)CN2C(=O)NC3=C(SC=C3S2(=O)=O)Br
InChI
InChI=1S/C12H9BrN2O3S2/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
YHMDKXMBEYYSMO-UHFFFAOYSA-N
Compound name
2-benzyl-5-bromo-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

371.9238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.93108 152.8
[M+Na]+ 394.91302 167.9
[M-H]- 370.91652 159.8
[M+NH4]+ 389.95762 171.9
[M+K]+ 410.88696 154.2
[M+H-H2O]+ 354.92106 155.0
[M+HCOO]- 416.92200 161.5
[M+CH3COO]- 430.93765 166.8
[M+Na-2H]- 392.89847 157.9
[M]+ 371.92325 174.0
[M]- 371.92435 174.0
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.