CID 95680

1h-purine, 2,6-bis(methylthio)-

Structural Information

Molecular Formula
C7H8N4S2
SMILES
CSC1=NC(=NC2=C1NC=N2)SC
InChI
InChI=1S/C7H8N4S2/c1-12-6-4-5(9-3-8-4)10-7(11-6)13-2/h3H,1-2H3,(H,8,9,10,11)
InChIKey
QLBHIPFBFNPVKW-UHFFFAOYSA-N
Compound name
2,6-bis(methylsulfanyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

212.01904 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.026316 138.0
[M+Na]+ 235.008258 151.8
[M-H]- 211.011764 137.4
[M+NH4]+ 230.052863 155.6
[M+K]+ 250.982198 146.1
[M+H-H2O]+ 195.016300 132.3
[M+HCOO]- 257.017241 148.5
[M+CH3COO]- 271.032891 150.8
[M+Na-2H]- 232.993706 140.9
[M]+ 212.01849142 142.6
[M]- 212.01958858 142.6
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