CID 3379405

Thiamiprine

Structural Information

Molecular Formula
C9H8N8O2S
SMILES
CN1C=NC(=C1SC2=NC(=NC3=C2NC=N3)N)[N+](=O)[O-]
InChI
InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
InChIKey
YFTWHEBLORWGNI-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

42947
Patents

292.0491 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05638 155.3
[M+Na]+ 315.03832 167.9
[M+NH4]+ 310.08292 160.5
[M+K]+ 331.01226 168.6
[M-H]- 291.04182 156.7
[M+Na-2H]- 313.02377 160.3
[M]+ 292.04855 157.4
[M]- 292.04965 157.4
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