CID 97578

2-methylthio-6-amino-8-azapurine

Structural Information

Molecular Formula
C5H6N6S
SMILES
CSC1=NC2=NNN=C2C(=N1)N
InChI
InChI=1S/C5H6N6S/c1-12-5-7-3(6)2-4(8-5)10-11-9-2/h1H3,(H3,6,7,8,9,10,11)
InChIKey
WPLZVUBPBZYUIV-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.03746 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04474 134.2
[M+Na]+ 205.02668 147.5
[M-H]- 181.03018 132.1
[M+NH4]+ 200.07128 150.5
[M+K]+ 221.00062 142.6
[M+H-H2O]+ 165.03472 127.0
[M+HCOO]- 227.03566 149.6
[M+CH3COO]- 241.05131 146.9
[M+Na-2H]- 203.01213 140.0
[M]+ 182.03691 136.0
[M]- 182.03801 136.0
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

No patent data available for this compound.