CID 3003194

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

Structural Information

Molecular Formula
C11H8FN5O2S2
SMILES
C1=CC(=CC=C1NS(=O)(=O)N2C=NC3=C2NC=NC3=S)F
InChI
InChI=1S/C11H8FN5O2S2/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
RJMDMZKWADGCDI-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.01035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.01763 167.2
[M+Na]+ 347.99957 180.9
[M-H]- 324.00307 168.7
[M+NH4]+ 343.04417 179.2
[M+K]+ 363.97351 172.3
[M+H-H2O]+ 308.00761 159.8
[M+HCOO]- 370.00855 177.1
[M+CH3COO]- 384.02420 177.8
[M+Na-2H]- 345.98502 171.9
[M]+ 325.00980 169.6
[M]- 325.01090 169.6
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.