CID 135524763

2-amino-9-[[2-(hydroxymethyl)-1-methyl-cyclopropyl]methyl]-1h-purin-6-one

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₂

SMILES

CC1(CC1CO)CN2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C11H15N5O2/c1-11(2-6(11)3-17)4-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,2-4H2,1H3,(H3,12,14,15,18)

InChIKey

FLCBRULYZZKPDJ-UHFFFAOYSA-N

Compound name

2-amino-9-[[2-(hydroxymethyl)-1-methylcyclopropyl]methyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.12257 Da
Monoisotopic Mass: -0.8
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]+	250.129846	164.6
[M+Na]+	272.111788	178.3
[M-H]-	248.115294	166.1
[M+NH4]+	267.156393	175.4
[M+K]+	288.085728	170.8
[M+H-H2O]+	232.119830	157.5
[M+HCOO]-	294.120771	183.2
[M+CH3COO]-	308.136421	175.4
[M+Na-2H]-	270.097236	169.2
[M]+	249.12202142	168.0
[M]-	249.12311858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.