CID 476289

2-benzyl-4-methyl-5-nitro-1,1,3-trioxo-2h,4h-thieno[3,4-e][1,2,4]-thiadiazine

Structural Information

Molecular Formula
C13H11N3O5S2
SMILES
CN1C2=C(SC=C2S(=O)(=O)N(C1=O)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5S2/c1-14-11-10(8-22-12(11)16(18)19)23(20,21)15(13(14)17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
MLUMUFNOQGDRPR-UHFFFAOYSA-N
Compound name
2-benzyl-4-methyl-5-nitro-1,1-dioxothieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.014 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02128 172.7
[M+Na]+ 376.00322 181.8
[M-H]- 352.00672 178.0
[M+NH4]+ 371.04782 187.4
[M+K]+ 391.97716 172.5
[M+H-H2O]+ 336.01126 170.9
[M+HCOO]- 398.01220 183.8
[M+CH3COO]- 412.02785 201.3
[M+Na-2H]- 373.98867 177.2
[M]+ 353.01345 174.6
[M]- 353.01455 174.6
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.