CID 251483

Nsc71895

Structural Information

Molecular Formula
C14H14N8O4S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SSC3=NC4=C(N3)C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C14H14N8O4S2/c1-19-7-5(9(23)21(3)13(19)25)15-11(17-7)27-28-12-16-6-8(18-12)20(2)14(26)22(4)10(6)24/h1-4H3,(H,15,17)(H,16,18)
InChIKey
ZIWBLWQPDAZIGG-UHFFFAOYSA-N
Compound name
8-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)disulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

422.05795 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06523 199.0
[M+Na]+ 445.04717 218.3
[M-H]- 421.05067 200.0
[M+NH4]+ 440.09177 206.0
[M+K]+ 461.02111 208.4
[M+H-H2O]+ 405.05521 194.9
[M+HCOO]- 467.05615 205.5
[M+CH3COO]- 481.07180 208.5
[M+Na-2H]- 443.03262 195.6
[M]+ 422.05740 210.3
[M]- 422.05850 210.3
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

patents stripe