CID 135433410

23169-37-1

Structural Information

Molecular Formula
C9H13N5O2
SMILES
C1=NC2=C(N1CCCCO)N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)
InChIKey
DVQJDXCYEPGOCF-UHFFFAOYSA-N
Compound name
2-amino-9-(4-hydroxybutyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

165
Patents

223.10692 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 148.2
[M+Na]+ 246.09614 159.2
[M-H]- 222.09964 145.6
[M+NH4]+ 241.14074 162.7
[M+K]+ 262.07008 154.1
[M+H-H2O]+ 206.10418 140.1
[M+HCOO]- 268.10512 167.5
[M+CH3COO]- 282.12077 186.0
[M+Na-2H]- 244.08159 154.2
[M]+ 223.10637 149.1
[M]- 223.10747 149.1
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.