CID 135438110

9-(4-hydroxybuta-1,2-dienyl)-1h-purin-6-one

Structural Information

Molecular Formula
C9H9N4O2
SMILES
C1=NC\2=C(C(=O)N1)N=C/[N+]2=C\C=CCO
InChI
InChI=1S/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h1-3,5-6,14H,4H2/p+1/b2-1?,13-3+
InChIKey
HEIMVWACVJWSDX-GVZKFEOASA-O
Compound name
(9Z)-9-(4-hydroxybut-2-enylidene)-1H-purin-9-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

205.07256 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07984 144.3
[M+Na]+ 228.06178 154.9
[M-H]- 204.06528 141.8
[M+NH4]+ 223.10638 159.4
[M+K]+ 244.03572 143.9
[M+H-H2O]+ 188.06982 139.1
[M+HCOO]- 250.07076 161.9
[M+CH3COO]- 264.08641 170.4
[M+Na-2H]- 226.04723 153.2
[M]+ 205.07201 142.1
[M]- 205.07311 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.