CID 491433

Chembl28843

Structural Information

Molecular Formula

C₁₄H₁₄N₄OS

SMILES

C1COCCC1N2C=NC3=C(N=CN=C32)C4=CC=CS4

InChI

InChI=1S/C14H14N4OS/c1-2-11(20-7-1)12-13-14(16-8-15-12)18(9-17-13)10-3-5-19-6-4-10/h1-2,7-10H,3-6H2

InChIKey

GXWIZMLANXITCY-UHFFFAOYSA-N

Compound name

9-(oxan-4-yl)-6-thiophen-2-ylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 286.08884 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]+	287.09612	161.0
[M+Na]+	309.07806	171.6
[M-H]-	285.08156	168.1
[M+NH4]+	304.12266	175.3
[M+K]+	325.05200	167.9
[M+H-H2O]+	269.08610	152.5
[M+HCOO]-	331.08704	175.2
[M+CH3COO]-	345.10269	172.9
[M+Na-2H]-	307.06351	161.9
[M]+	286.08829	162.7
[M]-	286.08939	162.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.