CID 135488881

9-deazahypoxanthine

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CNC2=C1N=CNC2=O
InChI
InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
InChIKey
UWMXUDUWVFWJPX-UHFFFAOYSA-N
Compound name
3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

344
Patents

135.04326 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.050536 122.3
[M+Na]+ 158.032478 134.0
[M-H]- 134.035984 121.2
[M+NH4]+ 153.077083 141.9
[M+K]+ 174.006418 129.6
[M+H-H2O]+ 118.040520 115.6
[M+HCOO]- 180.041461 143.5
[M+CH3COO]- 194.057111 136.2
[M+Na-2H]- 156.017926 132.0
[M]+ 135.04271142 121.2
[M]- 135.04380858 121.2
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