CID 3003198

N-(3-aminophenyl)-6-thioxo-1h-purine-9-sulfonamide

Structural Information

Molecular Formula
C11H10N6O2S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)N2C=NC3=C2NC=NC3=S)N
InChI
InChI=1S/C11H10N6O2S2/c12-7-2-1-3-8(4-7)16-21(18,19)17-6-15-9-10(17)13-5-14-11(9)20/h1-6,16H,12H2,(H,13,14,20)
InChIKey
KXNRHQJUFFUROE-UHFFFAOYSA-N
Compound name
N-(3-aminophenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.03067 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03795 168.0
[M+Na]+ 345.01989 180.6
[M-H]- 321.02339 170.2
[M+NH4]+ 340.06449 179.5
[M+K]+ 360.99383 172.0
[M+H-H2O]+ 305.02793 161.4
[M+HCOO]- 367.02887 179.2
[M+CH3COO]- 381.04452 178.3
[M+Na-2H]- 343.00534 173.5
[M]+ 322.03012 169.6
[M]- 322.03122 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.