CID 135408689

3680-71-5

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CNC2=C1C(=O)NC=N2
InChI
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
InChIKey
FBMZEITWVNHWJW-UHFFFAOYSA-N
Compound name
3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1040
Patents

135.04326 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05054 122.3
[M+Na]+ 158.03248 134.0
[M-H]- 134.03598 121.2
[M+NH4]+ 153.07708 141.9
[M+K]+ 174.00642 129.6
[M+H-H2O]+ 118.04052 115.6
[M+HCOO]- 180.04146 143.5
[M+CH3COO]- 194.05711 136.2
[M+Na-2H]- 156.01793 132.0
[M]+ 135.04271 121.2
[M]- 135.04381 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