CID 135461003

9-deazaguanine

Structural Information

Molecular Formula
C6H6N4O
SMILES
C1=CNC2=C1N=C(NC2=O)N
InChI
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChIKey
FFYPRJYSJODFFD-UHFFFAOYSA-N
Compound name
2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

198
Patents

150.05415 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06143 126.5
[M+Na]+ 173.04337 138.1
[M-H]- 149.04687 125.3
[M+NH4]+ 168.08797 145.1
[M+K]+ 189.01731 133.3
[M+H-H2O]+ 133.05141 119.7
[M+HCOO]- 195.05235 148.0
[M+CH3COO]- 209.06800 139.9
[M+Na-2H]- 171.02882 134.9
[M]+ 150.05360 124.1
[M]- 150.05470 124.1
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