CID 3003193

N-(p-tolyl)-6-thioxo-1h-purine-9-sulfonamide

Structural Information

Molecular Formula
C12H11N5O2S2
SMILES
CC1=CC=C(C=C1)NS(=O)(=O)N2C=NC3=C2NC=NC3=S
InChI
InChI=1S/C12H11N5O2S2/c1-8-2-4-9(5-3-8)16-21(18,19)17-7-15-10-11(17)13-6-14-12(10)20/h2-7,16H,1H3,(H,13,14,20)
InChIKey
QWMAEZFXSQVOLP-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.03543 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04271 170.0
[M+Na]+ 344.02465 183.2
[M-H]- 320.02815 172.7
[M+NH4]+ 339.06925 182.2
[M+K]+ 359.99859 174.9
[M+H-H2O]+ 304.03269 163.4
[M+HCOO]- 366.03363 180.6
[M+CH3COO]- 380.04928 180.7
[M+Na-2H]- 342.01010 174.6
[M]+ 321.03488 173.6
[M]- 321.03598 173.6
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.