CID 122487

5h-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-ol, 6,7-dihydro-

Structural Information

Molecular Formula
C8H8N4O
SMILES
C1CC2=C(C1)N=C3N=CNN3C2=O
InChI
InChI=1S/C8H8N4O/c13-7-5-2-1-3-6(5)11-8-9-4-10-12(7)8/h4H,1-3H2,(H,9,10,11)
InChIKey
FXFOMFKXWFKHML-UHFFFAOYSA-N
Compound name
1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

134
Patents

176.06981 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.077086 134.3
[M+Na]+ 199.059028 146.5
[M-H]- 175.062534 134.4
[M+NH4]+ 194.103633 154.3
[M+K]+ 215.032968 142.4
[M+H-H2O]+ 159.067070 126.7
[M+HCOO]- 221.068011 154.1
[M+CH3COO]- 235.083661 147.7
[M+Na-2H]- 197.044476 141.0
[M]+ 176.06926142 134.9
[M]- 176.07035858 134.9
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