CID 257573

1098-93-7

Structural Information

Molecular Formula
C13H12N4O5S2
SMILES
CN1C2=C(NC(=O)N(C2=O)OS(=O)(=O)C3=CC=CC=C3)N=C1SC
InChI
InChI=1S/C13H12N4O5S2/c1-16-9-10(15-13(16)23-2)14-12(19)17(11(9)18)22-24(20,21)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,19)
InChIKey
FWUIHIXXJRRGHH-UHFFFAOYSA-N
Compound name
(7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.0249 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03218 181.7
[M+Na]+ 391.01412 195.6
[M-H]- 367.01762 184.8
[M+NH4]+ 386.05872 192.2
[M+K]+ 406.98806 188.7
[M+H-H2O]+ 351.02216 175.3
[M+HCOO]- 413.02310 191.5
[M+CH3COO]- 427.03875 207.2
[M+Na-2H]- 388.99957 184.2
[M]+ 368.02435 190.2
[M]- 368.02545 190.2
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.