CID 4404728

476481-44-4

Structural Information

Molecular Formula
C12H19N5O3
SMILES
CCCCNC1=NC2=C(N1CCO)C(=O)NC(=O)N2C
InChI
InChI=1S/C12H19N5O3/c1-3-4-5-13-11-14-9-8(17(11)6-7-18)10(19)15-12(20)16(9)2/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20)
InChIKey
YGVQUGKUVGAYOR-UHFFFAOYSA-N
Compound name
8-(butylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1488 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15608 164.8
[M+Na]+ 304.13802 176.2
[M-H]- 280.14152 162.9
[M+NH4]+ 299.18262 177.6
[M+K]+ 320.11196 170.8
[M+H-H2O]+ 264.14606 156.6
[M+HCOO]- 326.14700 183.9
[M+CH3COO]- 340.16265 199.6
[M+Na-2H]- 302.12347 168.7
[M]+ 281.14825 169.1
[M]- 281.14935 169.1
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.