CID 135403646

8-azaguanine

Structural Information

Molecular Formula
C4H4N6O
SMILES
C12=NNN=C1N=C(NC2=O)N
InChI
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
InChIKey
LPXQRXLUHJKZIE-UHFFFAOYSA-N
Compound name
5-amino-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

875
References

38713
Patents

152.04466 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05194 128.1
[M+Na]+ 175.03388 140.7
[M-H]- 151.03738 124.6
[M+NH4]+ 170.07848 143.8
[M+K]+ 191.00782 135.9
[M+H-H2O]+ 135.04192 120.2
[M+HCOO]- 197.04286 147.5
[M+CH3COO]- 211.05851 140.7
[M+Na-2H]- 173.01933 137.2
[M]+ 152.04411 126.0
[M]- 152.04521 126.0
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

patents stripe