CID 135542179

Hypoxanthine der.

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₃

SMILES

C1C(C1(CN2C=NC3=C2N=CNC3=O)CO)CO

InChI

InChI=1S/C11H14N4O3/c16-2-7-1-11(7,4-17)3-15-6-14-8-9(15)12-5-13-10(8)18/h5-7,16-17H,1-4H2,(H,12,13,18)

InChIKey

GZNMMKWBXIDPJY-UHFFFAOYSA-N

Compound name

9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 250.1066 Da
Monoisotopic Mass: -1.5
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]+	251.11388	164.7
[M+Na]+	273.09582	177.8
[M-H]-	249.09932	165.0
[M+NH4]+	268.14042	175.0
[M+K]+	289.06976	170.6
[M+H-H2O]+	233.10386	157.5
[M+HCOO]-	295.10480	181.6
[M+CH3COO]-	309.12045	175.1
[M+Na-2H]-	271.08127	169.9
[M]+	250.10605	168.8
[M]-	250.10715	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe