CID 3032484

9-ethyl-6-mercaptopurine

Structural Information

Molecular Formula
C7H8N4S
SMILES
CCN1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C7H8N4S/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)
InChIKey
APDNCRBSYUOIKC-UHFFFAOYSA-N
Compound name
9-ethyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

180.04697 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 136.1
[M+Na]+ 203.03619 150.2
[M+NH4]+ 198.08079 144.0
[M+K]+ 219.01013 143.5
[M-H]- 179.03969 136.1
[M+Na-2H]- 201.02164 141.6
[M]+ 180.04642 138.5
[M]- 180.04752 138.5
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