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 155.6
[M+Na]+ 294.04537 169.8
[M-H]- 270.04887 154.8
[M+NH4]+ 289.08997 170.6
[M+K]+ 310.01931 161.9
[M+H-H2O]+ 254.05341 149.8
[M+HCOO]- 316.05435 165.8
[M+CH3COO]- 330.07000 167.1
[M+Na-2H]- 292.03082 155.4
[M]+ 271.05560 160.2
[M]- 271.05670 160.2
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.