CID 70746

8-azaadenine

Structural Information

Molecular Formula
C4H4N6
SMILES
C1=NC2=NNN=C2C(=N1)N
InChI
InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
InChIKey
HRYKDUPGBWLLHO-UHFFFAOYSA-N
Compound name
2H-triazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

46
References

23790
Patents

136.04974 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.057016 123.9
[M+Na]+ 159.038958 135.9
[M-H]- 135.042464 121.2
[M+NH4]+ 154.083563 140.8
[M+K]+ 175.012898 132.1
[M+H-H2O]+ 119.047000 115.5
[M+HCOO]- 181.047941 144.5
[M+CH3COO]- 195.063591 137.0
[M+Na-2H]- 157.024406 134.4
[M]+ 136.04919142 122.6
[M]- 136.05028858 122.6
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