CID 6410674

2-ethylthio-6-amino-8-azapurine

Structural Information

Molecular Formula
C6H8N6S
SMILES
CCSC1=NC2=NNN=C2C(=N1)N
InChI
InChI=1S/C6H8N6S/c1-2-13-6-8-4(7)3-5(9-6)11-12-10-3/h2H2,1H3,(H3,7,8,9,10,11,12)
InChIKey
NQVKJHDTWLVATP-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.05312 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06040 138.3
[M+Na]+ 219.04234 151.2
[M-H]- 195.04584 136.1
[M+NH4]+ 214.08694 154.1
[M+K]+ 235.01628 146.1
[M+H-H2O]+ 179.05038 131.0
[M+HCOO]- 241.05132 153.5
[M+CH3COO]- 255.06697 150.7
[M+Na-2H]- 217.02779 143.7
[M]+ 196.05257 140.5
[M]- 196.05367 140.5
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.