CID 476274

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

Structural Information

Molecular Formula
C12H9N3O5S2
SMILES
C1=CC=C(C=C1)CN2C(=O)NC3=C(SC=C3S2(=O)=O)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O5S2/c16-12-13-10-9(7-21-11(10)15(17)18)22(19,20)14(12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,16)
InChIKey
WMYABJUQCYTAIK-UHFFFAOYSA-N
Compound name
2-benzyl-5-nitro-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

338.99835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00563 167.9
[M+Na]+ 361.98757 176.3
[M-H]- 337.99107 171.6
[M+NH4]+ 357.03217 182.2
[M+K]+ 377.96151 166.4
[M+H-H2O]+ 321.99561 166.3
[M+HCOO]- 383.99655 178.0
[M+CH3COO]- 398.01220 194.7
[M+Na-2H]- 359.97302 173.2
[M]+ 338.99780 167.4
[M]- 338.99890 167.4
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.