CID 3003199

N-(2-nitrophenyl)-6-thioxo-1h-purine-9-sulfonamide

Structural Information

Molecular Formula
C11H8N6O4S2
SMILES
C1=CC=C(C(=C1)NS(=O)(=O)N2C=NC3=C2NC=NC3=S)[N+](=O)[O-]
InChI
InChI=1S/C11H8N6O4S2/c18-17(19)8-4-2-1-3-7(8)15-23(20,21)16-6-14-9-10(16)12-5-13-11(9)22/h1-6,15H,(H,12,13,22)
InChIKey
DARMSNAWXNFQOA-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.00485 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.01213 170.3
[M+Na]+ 374.99407 180.2
[M-H]- 350.99757 173.0
[M+NH4]+ 370.03867 179.4
[M+K]+ 390.96801 168.5
[M+H-H2O]+ 335.00211 167.3
[M+HCOO]- 397.00305 181.8
[M+CH3COO]- 411.01870 199.0
[M+Na-2H]- 372.97952 179.7
[M]+ 352.00430 170.2
[M]- 352.00540 170.2
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.