CID 667490

6-mercaptopurine

Structural Information

Molecular Formula
C5H4N4S
SMILES
C1=NC2=C(N1)C(=S)N=CN2
InChI
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
GLVAUDGFNGKCSF-UHFFFAOYSA-N
Compound name
3,7-dihydropurine-6-thione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7532
References

100378
Patents

152.01567 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02295 125.7
[M+Na]+ 175.00489 138.9
[M-H]- 151.00839 123.8
[M+NH4]+ 170.04949 144.3
[M+K]+ 190.97883 133.4
[M+H-H2O]+ 135.01293 119.5
[M+HCOO]- 197.01387 140.8
[M+CH3COO]- 211.02952 139.1
[M+Na-2H]- 172.99034 132.2
[M]+ 152.01512 125.9
[M]- 152.01622 125.9
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