CID 3034000

6-mercapto-9-methylpurine

Structural Information

Molecular Formula
C6H6N4S
SMILES
CN1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)
InChIKey
HDAZBCXPLJHIIY-UHFFFAOYSA-N
Compound name
9-methyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

48
Patents

166.03131 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03859 130.2
[M+Na]+ 189.02053 144.2
[M-H]- 165.02403 129.9
[M+NH4]+ 184.06513 149.2
[M+K]+ 204.99447 139.3
[M+H-H2O]+ 149.02857 123.8
[M+HCOO]- 211.02951 146.4
[M+CH3COO]- 225.04516 144.1
[M+Na-2H]- 187.00598 135.8
[M]+ 166.03076 132.9
[M]- 166.03186 132.9
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