CID 135400688

8-azaxanthine

Structural Information

Molecular Formula
C4H3N5O2
SMILES
C12=NNN=C1NC(=O)NC2=O
InChI
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
InChIKey
KVGVQTOQSNJTJI-UHFFFAOYSA-N
Compound name
2,4-dihydrotriazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

687
Patents

153.02867 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03595 127.8
[M+Na]+ 176.01789 140.9
[M-H]- 152.02139 123.3
[M+NH4]+ 171.06249 143.2
[M+K]+ 191.99183 135.6
[M+H-H2O]+ 136.02593 120.3
[M+HCOO]- 198.02687 145.5
[M+CH3COO]- 212.04252 140.3
[M+Na-2H]- 174.00334 136.6
[M]+ 153.02812 126.2
[M]- 153.02922 126.2
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