CID 3011685

[2-(2-hydroxy-6-oxo-1h-purin-9-yl)-1-methyl-ethyl] acetate

Structural Information

Molecular Formula
C10H12N4O4
SMILES
CC(CN1C=NC2=C1NC(=O)NC2=O)OC(=O)C
InChI
InChI=1S/C10H12N4O4/c1-5(18-6(2)15)3-14-4-11-7-8(14)12-10(17)13-9(7)16/h4-5H,3H2,1-2H3,(H2,12,13,16,17)
InChIKey
NWHGZYJFFWKEKR-UHFFFAOYSA-N
Compound name
1-(2,6-dioxo-3H-purin-9-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.08586 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09314 153.0
[M+Na]+ 275.07508 164.0
[M-H]- 251.07858 151.0
[M+NH4]+ 270.11968 166.4
[M+K]+ 291.04902 160.2
[M+H-H2O]+ 235.08312 145.3
[M+HCOO]- 297.08406 170.2
[M+CH3COO]- 311.09971 188.5
[M+Na-2H]- 273.06053 156.7
[M]+ 252.08531 156.0
[M]- 252.08641 156.0
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

No patent data available for this compound.