CID 3000241

6-mercaptopurine deriv.

Structural Information

Molecular Formula
C5H6N4S
SMILES
C1=NC2C(N1)C(=S)NC=N2
InChI
InChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-4H,(H,6,7)(H,8,9,10)
InChIKey
GLYGRBPLZURLDD-UHFFFAOYSA-N
Compound name
1,4,5,7-tetrahydropurine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

154.03131 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03859 129.9
[M+Na]+ 177.02053 139.8
[M-H]- 153.02403 126.7
[M+NH4]+ 172.06513 147.9
[M+K]+ 192.99447 135.3
[M+H-H2O]+ 137.02857 123.3
[M+HCOO]- 199.02951 140.7
[M+CH3COO]- 213.04516 141.5
[M+Na-2H]- 175.00598 133.3
[M]+ 154.03076 125.8
[M]- 154.03186 125.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.