CID 6482296

Chembl190688

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄

SMILES

CCCCC#CC1=CC2=CN(C(=O)N=C2O1)COCCO

InChI

InChI=1S/C15H18N2O4/c1-2-3-4-5-6-13-9-12-10-17(11-20-8-7-18)15(19)16-14(12)21-13/h9-10,18H,2-4,7-8,11H2,1H3

InChIKey

XYBZJPVWYHMOFY-UHFFFAOYSA-N

Compound name

6-hex-1-ynyl-3-(2-hydroxyethoxymethyl)furo[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.12665 Da
Monoisotopic Mass: 1.6
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]+	291.133926	162.0
[M+Na]+	313.115868	173.6
[M-H]-	289.119374	161.1
[M+NH4]+	308.160473	174.3
[M+K]+	329.089808	168.8
[M+H-H2O]+	273.123910	147.7
[M+HCOO]-	335.124851	176.7
[M+CH3COO]-	349.140501	203.7
[M+Na-2H]-	311.101316	165.5
[M]+	290.12610142	163.4
[M]-	290.12719858	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.