CID 135538721

130368-81-9

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₃

SMILES

C1C(CC1(CO)CO)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)6-1-11(2-6,3-17)4-18/h5-6,17-18H,1-4H2,(H3,12,14,15,19)

InChIKey

MQUOKLYYCVUIOB-UHFFFAOYSA-N

Compound name

2-amino-9-[3,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 265.1175 Da
Monoisotopic Mass: -1.7
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]+	266.12478	162.5
[M+Na]+	288.10672	171.2
[M-H]-	264.11022	161.7
[M+NH4]+	283.15132	169.8
[M+K]+	304.08066	169.1
[M+H-H2O]+	248.11476	149.3
[M+HCOO]-	310.11570	177.6
[M+CH3COO]-	324.13135	194.3
[M+Na-2H]-	286.09217	166.2
[M]+	265.11695	170.0
[M]-	265.11805	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe