CID 3034494

9-cyclopentyl-6-mercaptopurine

Structural Information

Molecular Formula
C10H12N4S
SMILES
C1CCC(C1)N2C=NC3=C2NC=NC3=S
InChI
InChI=1S/C10H12N4S/c15-10-8-9(11-5-12-10)14(6-13-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)
InChIKey
AMLJKGIHHITBDS-UHFFFAOYSA-N
Compound name
9-cyclopentyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

220.07826 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08554 146.5
[M+Na]+ 243.06748 158.3
[M-H]- 219.07098 149.0
[M+NH4]+ 238.11208 164.7
[M+K]+ 259.04142 153.1
[M+H-H2O]+ 203.07552 139.3
[M+HCOO]- 265.07646 161.2
[M+CH3COO]- 279.09211 159.0
[M+Na-2H]- 241.05293 147.5
[M]+ 220.07771 146.6
[M]- 220.07881 146.6
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

No patent data available for this compound.