CID 135435093

114778-61-9

Structural Information

Molecular Formula

C₁₀H₁₃N₅O₄

SMILES

CC(=O)OCCCON1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C10H13N5O4/c1-6(16)18-3-2-4-19-15-5-12-7-8(15)13-10(11)14-9(7)17/h5H,2-4H2,1H3,(H3,11,13,14,17)

InChIKey

ACLNDNSSROFMMN-UHFFFAOYSA-N

Compound name

3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 267.09674 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.104016	156.5
[M+Na]+	290.085958	167.0
[M-H]-	266.089464	155.2
[M+NH4]+	285.130563	169.5
[M+K]+	306.059898	163.7
[M+H-H2O]+	250.094000	147.8
[M+HCOO]-	312.094941	176.5
[M+CH3COO]-	326.110591	195.2
[M+Na-2H]-	288.071406	161.5
[M]+	267.09619142	160.9
[M]-	267.09728858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe