CID 3034555

6559-88-2

Structural Information

Molecular Formula
C9H13N5OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN
InChI
InChI=1S/C9H13N5OS2/c1-13-6-5(7(16)14(2)9(13)15)11-8(12-6)17-4-3-10/h3-4,10H2,1-2H3,(H,11,12)
InChIKey
OHAMGOXGOKLILR-UHFFFAOYSA-N
Compound name
8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

271.05615 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06343 160.7
[M+Na]+ 294.04537 172.5
[M+NH4]+ 289.08997 166.8
[M+K]+ 310.01931 165.0
[M-H]- 270.04887 160.4
[M+Na-2H]- 292.03082 162.5
[M]+ 271.05560 162.9
[M]- 271.05670 162.9
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.