CID 3003196

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

Structural Information

Molecular Formula
C11H8BrN5O2S2
SMILES
C1=CC(=CC=C1NS(=O)(=O)N2C=NC3=C2NC=NC3=S)Br
InChI
InChI=1S/C11H8BrN5O2S2/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
IIFDQPDJNQIXCI-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-6-sulfanylidene-3H-purine-9-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.93027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.93755 155.1
[M+Na]+ 407.91949 171.7
[M-H]- 383.92299 160.8
[M+NH4]+ 402.96409 169.3
[M+K]+ 423.89343 156.3
[M+H-H2O]+ 367.92753 156.0
[M+HCOO]- 429.92847 165.2
[M+CH3COO]- 443.94412 168.7
[M+Na-2H]- 405.90494 163.5
[M]+ 384.92972 176.9
[M]- 384.93082 176.9
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.