CID 135425312

99776-28-0

Structural Information

Molecular Formula

C₁₀H₁₃N₅O₃

SMILES

C1=NC2=C(N1CC=C(CO)CO)N=C(NC2=O)N

InChI

InChI=1S/C10H13N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h1,5,16-17H,2-4H2,(H3,11,13,14,18)

InChIKey

XXQDQFMZLCTDTI-UHFFFAOYSA-N

Compound name

2-amino-9-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 8
Patents: 251.10184 Da
Monoisotopic Mass: -2.0
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]+	252.10912	155.4
[M+Na]+	274.09106	165.4
[M-H]-	250.09456	151.5
[M+NH4]+	269.13566	167.8
[M+K]+	290.06500	159.8
[M+H-H2O]+	234.09910	147.5
[M+HCOO]-	296.10004	172.3
[M+CH3COO]-	310.11569	188.6
[M+Na-2H]-	272.07651	159.4
[M]+	251.10129	154.9
[M]-	251.10239	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe