CID 76900

Isoguanine

Structural Information

Molecular Formula
C5H5N5O
SMILES
C1=NC2=NC(=O)NC(=C2N1)N
InChI
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
InChIKey
DRAVOWXCEBXPTN-UHFFFAOYSA-N
Compound name
6-amino-1,7-dihydropurin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

75
References

20143
Patents

151.04941 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.056686 127.2
[M+Na]+ 174.038628 139.3
[M-H]- 150.042134 124.8
[M+NH4]+ 169.083233 144.4
[M+K]+ 190.012568 134.5
[M+H-H2O]+ 134.046670 119.8
[M+HCOO]- 196.047611 147.7
[M+CH3COO]- 210.063261 140.2
[M+Na-2H]- 172.024076 135.9
[M]+ 151.04886142 124.9
[M]- 151.04995858 124.9
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