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]+ 181.054246 134.6
[M+Na]+ 203.036188 148.1
[M-H]- 179.039694 134.0
[M+NH4]+ 198.080793 153.0
[M+K]+ 219.010128 143.0
[M+H-H2O]+ 163.044230 127.9
[M+HCOO]- 225.045171 150.5
[M+CH3COO]- 239.060821 148.1
[M+Na-2H]- 201.021636 139.6
[M]+ 180.04642142 137.6
[M]- 180.04751858 137.6
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