CID 6482298

Chembl373321

Structural Information

Molecular Formula

C₁₇H₂₂N₂O₄

SMILES

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

InChI

InChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-8-15-11-14-12-19(13-22-10-9-20)17(21)18-16(14)23-15/h11-12,20H,2-6,9-10,13H2,1H3

InChIKey

SGGAFEXNYXTOSU-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)-6-oct-1-ynylfuro[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 318.15796 Da
Monoisotopic Mass: 2.6
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]+	319.16524	169.9
[M+Na]+	341.14718	180.7
[M-H]-	317.15068	168.7
[M+NH4]+	336.19178	181.2
[M+K]+	357.12112	175.5
[M+H-H2O]+	301.15522	155.3
[M+HCOO]-	363.15616	184.0
[M+CH3COO]-	377.17181	209.0
[M+Na-2H]-	339.13263	172.5
[M]+	318.15741	171.9
[M]-	318.15851	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe