CID 258840

1254-16-6

Structural Information

Molecular Formula
C19H16N4O5S2
SMILES
CSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2)OS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H16N4O5S2/c1-29-19-21-16-15(22(19)12-13-8-4-2-5-9-13)17(24)23(18(25)20-16)28-30(26,27)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)
InChIKey
RXEJYOIBTCWBMK-UHFFFAOYSA-N
Compound name
(7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0562 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06348 202.4
[M+Na]+ 467.04542 215.1
[M-H]- 443.04892 208.2
[M+NH4]+ 462.09002 209.3
[M+K]+ 483.01936 206.8
[M+H-H2O]+ 427.05346 194.4
[M+HCOO]- 489.05440 211.8
[M+CH3COO]- 503.07005 211.3
[M+Na-2H]- 465.03087 205.0
[M]+ 444.05565 210.2
[M]- 444.05675 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.