CID 96985

1915-58-8

Structural Information

Molecular Formula
C15H16N8O2S2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChI
InChI=1S/C15H16N8O2S2/c1-20-10-8(12(24)22(3)14(20)26)16-6(18-10)5-7-17-9-11(19-7)21(2)15(27)23(4)13(9)25/h5H2,1-4H3,(H,16,18)(H,17,19)
InChIKey
QIRUGLODEIPRED-UHFFFAOYSA-N
Compound name
8-[(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)methyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08377 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09105 197.9
[M+Na]+ 427.07299 217.9
[M-H]- 403.07649 198.7
[M+NH4]+ 422.11759 206.0
[M+K]+ 443.04693 206.5
[M+H-H2O]+ 387.08103 193.7
[M+HCOO]- 449.08197 203.8
[M+CH3COO]- 463.09762 207.6
[M+Na-2H]- 425.05844 193.3
[M]+ 404.08322 207.2
[M]- 404.08432 207.2
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.