CID 95217

1h-purine, 8-(methylthio)-

Structural Information

Molecular Formula
C6H6N4S
SMILES
CSC1=NC2=NC=NC=C2N1
InChI
InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey
OOUSHFSJKWPYDZ-UHFFFAOYSA-N
Compound name
8-methylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

96
Patents

166.03131 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03859 130.9
[M+Na]+ 189.02053 144.9
[M+NH4]+ 184.06513 139.3
[M+K]+ 204.99447 138.3
[M-H]- 165.02403 131.2
[M+Na-2H]- 187.00598 137.2
[M]+ 166.03076 133.4
[M]- 166.03186 133.4
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