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

97
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 129.7
[M+Na]+ 189.02053 142.6
[M-H]- 165.02403 128.9
[M+NH4]+ 184.06513 148.4
[M+K]+ 204.99447 138.4
[M+H-H2O]+ 149.02857 122.9
[M+HCOO]- 211.02951 145.8
[M+CH3COO]- 225.04516 143.3
[M+Na-2H]- 187.00598 136.1
[M]+ 166.03076 132.6
[M]- 166.03186 132.6
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