CID 3003195

N-(4-chlorophenyl)-6-thioxo-1h-purine-9-sulfonamide

Structural Information

Molecular Formula
C11H8ClN5O2S2
SMILES
C1=CC(=CC=C1NS(=O)(=O)N2C=NC3=C2NC=NC3=S)Cl
InChI
InChI=1S/C11H8ClN5O2S2/c12-7-1-3-8(4-2-7)16-21(18,19)17-6-15-9-10(17)13-5-14-11(9)20/h1-6,16H,(H,13,14,20)
InChIKey
HLIKZJVTDXFRKF-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.9808 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.98808 171.1
[M+Na]+ 363.97002 185.0
[M-H]- 339.97352 174.0
[M+NH4]+ 359.01462 183.3
[M+K]+ 379.94396 176.2
[M+H-H2O]+ 323.97806 165.1
[M+HCOO]- 385.97900 177.4
[M+CH3COO]- 399.99465 181.8
[M+Na-2H]- 361.95547 175.8
[M]+ 340.98025 176.0
[M]- 340.98135 176.0
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.