CID 173631

2,6-diamino-8-azapurine

Structural Information

Molecular Formula
C4H5N7
SMILES
C12=NNN=C1N=C(N=C2N)N
InChI
InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)
InChIKey
ZRGGIIHGSKTEBF-UHFFFAOYSA-N
Compound name
2H-triazolo[4,5-d]pyrimidine-5,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3097
Patents

151.06064 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.06792 127.9
[M+Na]+ 174.04986 140.0
[M-H]- 150.05336 125.3
[M+NH4]+ 169.09446 143.9
[M+K]+ 190.02380 135.7
[M+H-H2O]+ 134.05790 119.6
[M+HCOO]- 196.05884 149.0
[M+CH3COO]- 210.07449 140.6
[M+Na-2H]- 172.03531 137.3
[M]+ 151.06009 125.4
[M]- 151.06119 125.4
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