CID 135497479

7-carbaguanine

Structural Information

Molecular Formula
C6H6N4O
SMILES
C1C=NC2=C1C(=O)NC(=N2)N
InChI
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)
InChIKey
LOSIULRWFAEMFL-UHFFFAOYSA-N
Compound name
2-amino-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

33359
Patents

150.05415 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06143 127.1
[M+Na]+ 173.04337 138.1
[M-H]- 149.04687 126.8
[M+NH4]+ 168.08797 146.3
[M+K]+ 189.01731 134.5
[M+H-H2O]+ 133.05141 119.9
[M+HCOO]- 195.05235 148.7
[M+CH3COO]- 209.06800 140.6
[M+Na-2H]- 171.02882 134.9
[M]+ 150.05360 125.1
[M]- 150.05470 125.1
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